(3aR,8aR,9aR)-3-[({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

• ChemBase ID: 190930
• Molecular Formular: C31H46ClNO4
• Molecular Mass: 532.15424
• Monoisotopic Mass: 531.31153664
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(=C(CCC1)C)C2)C)CNCCC1(c2ccc(cc2)OC)CC(OCC1)(C)C.Cl
• Canonical SMILES: COc1ccc(cc1)C1(CCNCC2C(=O)O[C@H]3[C@@H]2CC2=C(C)CCC[C@@]2(C3)C)CCOC(C1)(C)C.Cl
• InChI: InChI=1S/C31H45NO4.ClH/c1-21-7-6-12-30(4)18-27-24(17-26(21)30)25(28(33)36-27)19-32-15-13-31(14-16-35-29(2,3)20-31)22-8-10-23(34-5)11-9-22;/h8-11,24-25,27,32H,6-7,12-20H2,1-5H3;1H/t24-,25?,27-,30-,31?;/m1./s1
• InChIKey: POTZJKJMZHOYOL-GJDXBTEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-[({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-5,8a-dimethyl-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride
• IUPAC Traditional name: (3aR,8aR,9aR)-3-[({2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}amino)methyl]-5,8a-dimethyl-3H,3aH,4H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one hydrochloride

Database IDs

• PubChem SID: 164246840
• PubChem CID: 52993708

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7090816
• LogD (pH = 7.4): 2.4993706
• Log P: 4.92139
• Molar Refractivity: 143.4685 cm^3
• Polarizability: 56.795715 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds