[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate

C29H46O5 — CID 25068971

IUPAC[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate
SMILESCCC(O)(/C=C/C(=O)O[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C(C)[C@@H](O)C3)CCC[C@]12C)CC
InChIInChI=1S/C29H46O5/c1-6-29(33,7-2)16-14-27(32)34-20(4)23-12-13-24-22(9-8-15-28(23,24)5)11-10-21-17-25(30)19(3)26(31)18-21/h10-11,14,16,19-20,23-26,30-31,33H,6-9,12-13,15,17-18H2,1-5H3/b16-14+,21-10-,22-11+/t19?,20-,23+,24-,25+,26-,28+/m0/s1
InChIKeyXKJYDLNTNLLWBQ-BKZUKHHHSA-N
MW474.68 g/mol
LogP5.25
Rot. Bonds7

About [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate

[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate (PubChem CID 25068971) has the molecular formula C29H46O5 and a molecular weight of 474.68 g/mol. Its IUPAC name is [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate.

Molecular Properties

Compound Name[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate
PubChem CID25068971
Molecular FormulaC29H46O5
Molecular Weight474.68 g/mol
Exact Mass474.33
IUPAC Name[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate
SMILESCCC(O)(/C=C/C(=O)O[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C(C)[C@@H](O)C3)CCC[C@]12C)CC
InChIInChI=1S/C29H46O5/c1-6-29(33,7-2)16-14-27(32)34-20(4)23-12-13-24-22(9-8-15-28(23,24)5)11-10-21-17-25(30)19(3)26(31)18-21/h10-11,14,16,19-20,23-26,30-31,33H,6-9,12-13,15,17-18H2,1-5H3/b16-14+,21-10-,22-11+/t19?,20-,23+,24-,25+,26-,28+/m0/s1
InChIKeyXKJYDLNTNLLWBQ-BKZUKHHHSA-N
XLogP5.25
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.68
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate with MolForge

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Related Compounds

[(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,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-4-hydroxy-4-methylpentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 88928364
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 59035946
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 88891634
trans-(1R,3R)-5-[2-[(7aR)-1-[(2R,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 123637139
butyl 1-[(1R,4S)-4-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-hydroxypent-2-enyl]cyclopropane-1-carboxylate
CID 90730737
trans-(1R,3R)-2-[(1S)-1-hydroxyethyl]-5-[(2E)-2-[1-[(1R)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 142882365
trans-(1R,3R)-5-[(2E)-2-[(7aS)-1-[(1R)-1-(3-ethyl-3-hydroxypentoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 122525234
(3R)-5-[(2E)-2-[(7aS)-1-[(2R)-1-[3-(2-hydroxypropan-2-yl)phenoxy]propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
CID 163980849
trans-(1R,3R)-5-[2-[1-[(2R)-7-ethyl-7-hydroxynona-3,5-dien-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(2-hydroxyethylidene)cyclohexane-1,3-diol
CID 91000882
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,3-dimethylcyclohexan-1-ol
CID 123712759
[(2S)-2-[(1R,3aS,7aR)-4-[2-[(3R,5R)-3,5-dihydroxy-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 2,2-dimethylbutanoate
CID 91141774

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate?
The IUPAC name of [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate (CID 25068971) is [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate.
What is the SMILES notation for [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate?
The canonical SMILES for [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate is CCC(O)(/C=C/C(=O)O[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3/C[C@@H](O)C(C)[C@@H](O)C3)CCC[C@]12C)CC.
What is the InChIKey of [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate?
The InChIKey is XKJYDLNTNLLWBQ-BKZUKHHHSA-N. The full InChI is InChI=1S/C29H46O5/c1-6-29(33,7-2)16-14-27(32)34-20(4)23-12-13-24-22(9-8-15-28(23,24)5)11-10-21-17-25(30)19(3)26(31)18-21/h10-11,14,16,19-20,23-26,30-31,33H,6-9,12-13,15,17-18H2,1-5H3/b16-14+,21-10-,22-11+/t19?,20-,23+,24-,25+,26-,28+/m0/s1.
What are the key properties of [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate?
[(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate has a molecular weight of 474.68 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1S,3aS,4E,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-4-methylcyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethyl] (E)-4-ethyl-4-hydroxyhex-2-enoate is sourced from PubChem (CID 25068971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).