(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one

C28H43FO3 — CID 90121280

IUPAC(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one
SMILESCCC(O)(/C=C/CC(C)C1CCC2/C(=C/C=C3/CC(O)CC(F)C3=O)CCCC21C)CC
InChIInChI=1S/C28H43FO3/c1-5-28(32,6-2)16-7-9-19(3)23-13-14-24-20(10-8-15-27(23,24)4)11-12-21-17-22(30)18-25(29)26(21)31/h7,11-12,16,19,22-25,30,32H,5-6,8-10,13-15,17-18H2,1-4H3/b16-7+,20-11+,21-12-
InChIKeyZUTHAZSAQPHEKO-UQJKWSLQSA-N
MW446.65 g/mol
LogP6.25
Rot. Bonds7

About (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one

(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one (PubChem CID 90121280) has the molecular formula C28H43FO3 and a molecular weight of 446.65 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one
PubChem CID90121280
Molecular FormulaC28H43FO3
Molecular Weight446.65 g/mol
Exact Mass446.32
IUPAC Name(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one
SMILESCCC(O)(/C=C/CC(C)C1CCC2/C(=C/C=C3/CC(O)CC(F)C3=O)CCCC21C)CC
InChIInChI=1S/C28H43FO3/c1-5-28(32,6-2)16-7-9-19(3)23-13-14-24-20(10-8-15-27(23,24)4)11-12-21-17-22(30)18-25(29)26(21)31/h7,11-12,16,19,22-25,30,32H,5-6,8-10,13-15,17-18H2,1-4H3/b16-7+,20-11+,21-12-
InChIKeyZUTHAZSAQPHEKO-UQJKWSLQSA-N
XLogP6.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.65
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one with MolForge

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Related Compounds

trans-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aR)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
CID 153489125
(E)-7-[(4E)-4-[(2Z)-2-(5-amino-3-fluoro-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]-3-ethyloct-4-en-3-ol;(5Z)-5-[(2E)-2-[1-(6-ethyl-6-hydroxyoctan-2-yl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol;(3Z)-3-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-fluoro-4-iminocyclohexan-1-ol;(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4,6-difluorocyclohexan-1-one
CID 160527475
(3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
CID 54565226
5-[2-[7a-methyl-1-[7,7,7-trifluoro-6-hydroxy-5-methyl-6-(trifluoromethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 72588097
[(1S)-1-[(1S,3aS,7aS)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] 4-ethyl-4-hydroxyhex-2-enoate
CID 91154441
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54326530
(3Z)-3-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(E)-5-methylsulfonylpent-4-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
CID 134472056
trans-(1R,3S)-5-[2-[(1R,3aS,7aR)-1-[(2S)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90752096
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10368498
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10094239
trans-(1S,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-fluoro-5-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 6443843
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2S)-1-(2-hydroxy-2-methylpropoxy)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87510573

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one?
The IUPAC name of (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one (CID 90121280) is (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one?
The canonical SMILES for (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one is CCC(O)(/C=C/CC(C)C1CCC2/C(=C/C=C3/CC(O)CC(F)C3=O)CCCC21C)CC.
What is the InChIKey of (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one?
The InChIKey is ZUTHAZSAQPHEKO-UQJKWSLQSA-N. The full InChI is InChI=1S/C28H43FO3/c1-5-28(32,6-2)16-7-9-19(3)23-13-14-24-20(10-8-15-27(23,24)4)11-12-21-17-22(30)18-25(29)26(21)31/h7,11-12,16,19,22-25,30,32H,5-6,8-10,13-15,17-18H2,1-4H3/b16-7+,20-11+,21-12-.
What are the key properties of (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one?
(2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one has a molecular weight of 446.65 g/mol, XLogP of 6.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E)-2-[1-[(E)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-6-fluoro-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 90121280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).