(1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol

C28H38F6O2 — CID 142223889

IUPAC(1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\CC2CCC[C@@]3(C)C2CC[C@@H]3C2(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC2)CCC[C@@H]1O
InChIInChI=1S/C28H38F6O2/c1-18-19(6-3-8-22(18)35)9-10-20-7-4-13-24(2)21(20)11-12-23(24)25(16-17-25)14-5-15-26(36,27(29,30)31)28(32,33)34/h5,9,15,20-23,35-36H,1,3-4,6-8,10-14,16-17H2,2H3/b15-5+,19-9-/t20?,21?,22-,23-,24-/m0/s1
InChIKeyAPIYEZXFPZOKEI-UDUOATEPSA-N
MW520.60 g/mol
LogP7.82
Rot. Bonds6

About (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol

(1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol (PubChem CID 142223889) has the molecular formula C28H38F6O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol
PubChem CID142223889
Molecular FormulaC28H38F6O2
Molecular Weight520.60 g/mol
Exact Mass520.28
IUPAC Name(1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol
SMILESC=C1/C(=C\CC2CCC[C@@]3(C)C2CC[C@@H]3C2(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC2)CCC[C@@H]1O
InChIInChI=1S/C28H38F6O2/c1-18-19(6-3-8-22(18)35)9-10-20-7-4-13-24(2)21(20)11-12-23(24)25(16-17-25)14-5-15-26(36,27(29,30)31)28(32,33)34/h5,9,15,20-23,35-36H,1,3-4,6-8,10-14,16-17H2,2H3/b15-5+,19-9-/t20?,21?,22-,23-,24-/m0/s1
InChIKeyAPIYEZXFPZOKEI-UDUOATEPSA-N
XLogP7.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

(1S,3Z)-3-[(2E)-2-[(1R,7aR)-7a-methyl-1-[1-[(Z)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 59061874
7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 18381469
(1R,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 91481891
(3aR,4S,7aR)-7a-methyl-1-[1-[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 90986213
[(3Z)-3-[(2E)-2-[1-[1-[(E)-4-acetyloxy-5,5,5-trifluoro-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexyl] acetate
CID 20582890
(1R,3aS,4R,7aS)-7a-methyl-1-[8,8,8-trifluoro-7-hydroxy-7-(trifluoromethyl)oct-5-en-2-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol
CID 57056329
(1R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,6R)-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]-4-methylidenecyclohexane-1,3-diol
CID 87496410
acetylene;(E,6S)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S)-3-fluoro-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-en-2-ol;2-methylpentane
CID 143647503
(1R,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(E,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]-4-methylidenecyclohexane-1,3-diol
CID 143322777
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(E,6R)-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]-4-methylidenecyclohexane-1,3-diol
CID 11851501
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[11,11,11-trideuterio-1,1,1-trifluoro-2,10-dihydroxy-6-methyl-10-(trideuteriomethyl)-2-(trifluoromethyl)undec-3-en-6-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91124579
(1R)-7a-methyl-1-[(Z,6S)-1,1,1-trifluoro-2-hydroxy-6,10,10-trimethyl-2-(trifluoromethyl)undec-3-en-6-yl]-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;ethane;methanol
CID 143298703

Frequently Asked Questions

What is the IUPAC name of (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol?
The IUPAC name of (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol (CID 142223889) is (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol?
The canonical SMILES for (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol is C=C1/C(=C\CC2CCC[C@@]3(C)C2CC[C@@H]3C2(C/C=C/C(O)(C(F)(F)F)C(F)(F)F)CC2)CCC[C@@H]1O.
What is the InChIKey of (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol?
The InChIKey is APIYEZXFPZOKEI-UDUOATEPSA-N. The full InChI is InChI=1S/C28H38F6O2/c1-18-19(6-3-8-22(18)35)9-10-20-7-4-13-24(2)21(20)11-12-23(24)25(16-17-25)14-5-15-26(36,27(29,30)31)28(32,33)34/h5,9,15,20-23,35-36H,1,3-4,6-8,10-14,16-17H2,2H3/b15-5+,19-9-/t20?,21?,22-,23-,24-/m0/s1.
What are the key properties of (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol?
(1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol has a molecular weight of 520.60 g/mol, XLogP of 7.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3Z)-3-[2-[(1R,7aS)-7a-methyl-1-[1-[(E)-5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pent-2-enyl]cyclopropyl]-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethylidene]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 142223889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).