(3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

C32H48F6O4 — CID 87496257

About (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

(3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (PubChem CID 87496257) has the molecular formula C32H48F6O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• PubChem CID: 87496257
• Molecular Formula: C32H48F6O4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.35
• IUPAC Name: (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
• SMILES: CC(C)(O)CCC[C@@](C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O)C[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C32H48F6O4/c1-27(2,41)13-6-14-28(3,15-7-17-30(42,31(33,34)35)32(36,37)38)26-12-11-25-22(8-5-16-29(25,26)4)10-9-21-18-23(39)20-24(40)19-21/h7,9-10,17,23-26,39-42H,5-6,8,11-16,18-20H2,1-4H3/b17-7-,21-9-,22-10+/t23?,24-,25+,26-,28+,29+/m1/s1
• InChIKey: AIFOQXCUKVUSBQ-RWYIFWBYSA-N
• XLogP: 7.71
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The IUPAC name of (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol (CID 87496257) is (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol.

What is the SMILES notation for (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The canonical SMILES for (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is CC(C)(O)CCC[C@@](C)(C/C=C\C(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2/C(=C/C=C3/CC(O)C[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

The InChIKey is AIFOQXCUKVUSBQ-RWYIFWBYSA-N. The full InChI is InChI=1S/C32H48F6O4/c1-27(2,41)13-6-14-28(3,15-7-17-30(42,31(33,34)35)32(36,37)38)26-12-11-25-22(8-5-16-29(25,26)4)10-9-21-18-23(39)20-24(40)19-21/h7,9-10,17,23-26,39-42H,5-6,8,11-16,18-20H2,1-4H3/b17-7-,21-9-,22-10+/t23?,24-,25+,26-,28+,29+/m1/s1.

What are the key properties of (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol?

(3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol has a molecular weight of 610.72 g/mol, XLogP of 7.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2,10-dihydroxy-6,10-dimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 87496257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).