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2-Butenoic acid,2-methyl-,(9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-ylester, (2Z)- (73069-27-9)

Identification
Name:2-Butenoic acid,2-methyl-,(9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-ylester, (2Z)-
Synonyms:2-Butenoicacid, 2-methyl-,10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-ylester, [9S-[9a(Z),10a]]-;(+)-Praeruptorin A;Praeruptorin A;
CAS:73069-27-9
Molecular Formula: C21H22O7
Molecular Weight: 0
InChI: InChI=1/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1
Molecular Structure: (C21H22O7) 2-Butenoicacid, 2-methyl-,10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']di...
Properties
Flash Point: 486.817 °C at 760 mmHg
Boiling Point: 486.817 °C at 760 mmHg
Density:1.289 g/cm3
Refractive index:1.574
Specification:

The systematic name of Praeruptorin A is [(9S,10S)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] (Z)-2-methylbut-2-enoate. With the CAS registry number 73069-27-9, it is also named as 2-Butenoic acid,2-methyl-,(9S,10S)-10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-ylester, (2Z)-. The product's molecular formula is C21H22O7 and its molecular weight is 386.39. 

The other characteristics of Praeruptorin A can be summarized as: (1)ACD/LogP: 3.97 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 3.966 ; (4)ACD/LogD (pH 7.4): 3.966 ; (5)ACD/BCF (pH 5.5): 608.201 ; (6)ACD/BCF (pH 7.4): 608.201 ; (7)ACD/KOC (pH 5.5): 3423.128 ; (8)ACD/KOC (pH 7.4): 3423.128 ; (9)H bond acceptors: 7 ; (10)H bond donors: 0 ; (11)Freely Rotating Bonds: 5 ; (12)Index of Refraction: 1.574 ; (13)Molar Refractivity: 98.973 cm3 ; (14)Molar Volume: 299.768 cm3 ; (15)Surface Tension: 50.942 dyne/cm ; (16)Density: 1.289 g/cm3 ; (17)Flash Point: 211.534 °C ; (18)Enthalpy of Vaporization: 75.26 kJ/mol ; (19)Boiling Point: 486.817 °C at 760 mmHg ; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:C/C=C(/C)\C(=O)O[C@H]1[C@H](c2c(ccc3c2oc(=O)cc3)OC1(C)C)OC(=O)C
(2)InChI:InChI=1/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1
(3)InChIKey:XGPBRZDOJDLKOT-NXIDYTHLBO
(4)Std. InChI:InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m0/s1
(5)Std. InChIKey:XGPBRZDOJDLKOT-NXIDYTHLSA-N

Flash Point: 486.817 °C at 760 mmHg
Safety Data
 

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