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

C30H48O2 — CID 153489125

IUPACtrans-(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1C
InChIInChI=1S/C30H48O2/c1-7-30(32,8-2)18-9-11-21(3)27-15-16-28-24(12-10-17-29(27,28)6)13-14-25-20-26(31)19-22(4)23(25)5/h9,13-14,18,21-22,26-28,31-32H,5,7-8,10-12,15-17,19-20H2,1-4,6H3/b18-9+,24-13+,25-14-/t21-,22-,26-,27?,28-,29+/m0/s1
InChIKeySFAYAXRMADPZJN-IUYZULFDSA-N
MW440.71 g/mol
LogP7.54
Rot. Bonds7

About 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

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 (PubChem CID 153489125) has the molecular formula C30H48O2 and a molecular weight of 440.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID153489125
Molecular FormulaC30H48O2
Molecular Weight440.71 g/mol
Exact Mass440.37
IUPAC Nametrans-(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
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1C
InChIInChI=1S/C30H48O2/c1-7-30(32,8-2)18-9-11-21(3)27-15-16-28-24(12-10-17-29(27,28)6)13-14-25-20-26(31)19-22(4)23(25)5/h9,13-14,18,21-22,26-28,31-32H,5,7-8,10-12,15-17,19-20H2,1-4,6H3/b18-9+,24-13+,25-14-/t21-,22-,26-,27?,28-,29+/m0/s1
InChIKeySFAYAXRMADPZJN-IUYZULFDSA-N
XLogP7.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
trans-(1S,3Z,5S)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol
CID 58723205
trans-(1S,3Z,5S)-3-[(2E)-2-[(3aS,7aR)-1-[(2R)-5-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-methyl-4-methylidenecyclohexan-1-ol;bis(yttrium)
CID 59087067
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
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6,6-dimethyloctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10365307
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,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
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
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
[(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5S)-3,5-dimethyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-yl]oxy-triethylsilane
CID 158213063
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-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 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-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 162489847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)C/C=C/C(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is SFAYAXRMADPZJN-IUYZULFDSA-N. The full InChI is InChI=1S/C30H48O2/c1-7-30(32,8-2)18-9-11-21(3)27-15-16-28-24(12-10-17-29(27,28)6)13-14-25-20-26(31)19-22(4)23(25)5/h9,13-14,18,21-22,26-28,31-32H,5,7-8,10-12,15-17,19-20H2,1-4,6H3/b18-9+,24-13+,25-14-/t21-,22-,26-,27?,28-,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 440.71 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153489125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).