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

C33H50F4O4 — CID 87757210

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

(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 87757210) has the molecular formula C33H50F4O4 and a molecular weight of 586.75 g/mol. Its IUPAC name is (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

• Compound Name: (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• PubChem CID: 87757210
• Molecular Formula: C33H50F4O4
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.36
• IUPAC Name: (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@](C)(C/C=C/C(O)(CF)C(F)(F)F)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)CC1O
• InChI: InChI=1S/C33H50F4O4/c1-22-24(19-25(38)20-27(22)39)11-10-23-9-6-17-31(5)26(23)12-13-28(31)30(4,15-7-14-29(2,3)40)16-8-18-32(41,21-34)33(35,36)37/h8,10-11,18,25-28,38-41H,1,6-7,9,12-17,19-21H2,2-5H3/b18-8+,23-10+,24-11-/t25-,26+,27?,28-,30+,31+,32?/m1/s1
• InChIKey: HAENNTUJKXTQLS-RLIRHQEBSA-N
• XLogP: 7.28
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	7.28
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 (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?

The IUPAC name of (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 87757210) is (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

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

The canonical SMILES for (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@](C)(C/C=C/C(O)(CF)C(F)(F)F)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)CC1O.

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

The InChIKey is HAENNTUJKXTQLS-RLIRHQEBSA-N. The full InChI is InChI=1S/C33H50F4O4/c1-22-24(19-25(38)20-27(22)39)11-10-23-9-6-17-31(5)26(23)12-13-28(31)30(4,15-7-14-29(2,3)40)16-8-18-32(41,21-34)33(35,36)37/h8,10-11,18,25-28,38-41H,1,6-7,9,12-17,19-21H2,2-5H3/b18-8+,23-10+,24-11-/t25-,26+,27?,28-,30+,31+,32?/m1/s1.

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

(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 586.75 g/mol, XLogP of 7.28, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6S)-1,1,1-trifluoro-2-(fluoromethyl)-2,10-dihydroxy-6,10-dimethylundec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 87757210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).