Naphth[2,3-b]oxirene-2,7-dione,1a,7a-dihydro-1a-methyl-7a-(3,7,11,15-tetramethyl-2-hexadecen-1-yl)- (25486-55-9)

The Vitamin K1 2,3-epoxide is an organic compound with the formula C₃₁H₄₆O₃. The IUPAC name of this chemical is 7a-methyl-1a-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphtho[2,3-b]oxirene-2,7-dione. With the CAS registry number 25486-55-9, it is also named as 1a,7a-Dihydro-7a-methyl-1a-(3,7,11,15-tetramethyl-2-hexadecenyl)naphth[2,3-b]oxirene-2,7-dione. The product's categories are Various Metabolites and Impurities; Vitamins and derivatives; Inhibitors; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals.

Physical properties about Vitamin K1 2,3-epoxide are: (1)ACD/LogP: 11.33; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 11.33; (4)ACD/LogD (pH 7.4): 11.33; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 14; (11)Polar Surface Area: 46.67 Å²; (12)Index of Refraction: 1.523; (13)Molar Refractivity: 139.96 cm³; (14)Molar Volume: 457.8 cm³; (15)Polarizability: 55.48×10^-24cm³; (16)Surface Tension: 39.2 dyne/cm; (17)Density: 1.019 g/cm³; (18)Flash Point: 233.8 °C; (19)Enthalpy of Vaporization: 84.38 kJ/mol; (20)Boiling Point: 561.1 °C at 760 mmHg; (21)Vapour Pressure: 1.28E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2c1c(cccc1)C(=O)C3(OC23C\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C
(2)InChI: InChI=1/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
(3)InChIKey: KUTXFBIHPWIDJQ-LKUDQCMEBS
(4)Std. InChI: InChI=1S/C31H46O3/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-31-29(33)27-19-8-7-18-26(27)28(32)30(31,6)34-31/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+
(5)Std. InChIKey: KUTXFBIHPWIDJQ-LKUDQCMESA-N