(3aR,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 187986
• Molecular Formular: C23H35NO2
• Molecular Mass: 357.5295
• Monoisotopic Mass: 357.26677937
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCCC1=CCCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNCCC1=CCCCC1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C23H35NO2/c1-16-7-6-11-23(2)14-21-18(13-20(16)23)19(22(25)26-21)15-24-12-10-17-8-4-3-5-9-17/h8,18-21,24H,1,3-7,9-15H2,2H3/t18-,19?,20?,21-,23-/m1/s1
• InChIKey: VPTHFEXYJFCRLI-JIUKSFBLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164243896
• PubChem CID: 16396934

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1172837
• LogD (pH = 7.4): 1.8154799
• Log P: 4.336567
• Molar Refractivity: 105.8738 cm^3
• Polarizability: 41.995953 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds