trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C29H48O3 — CID 6438748

IUPACtrans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C/C=C2\CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(O)(CC)CC)C2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H48O3/c1-6-29(32,7-2)15-8-9-20(3)26-13-12-24-17-22(14-16-28(24,26)5)10-11-23-18-25(30)19-27(31)21(23)4/h10-11,20,24-27,30-32H,4,6-9,12-19H2,1-3,5H3/b22-10+,23-11+/t20-,24+,25-,26-,27+,28+/m1/s1
InChIKeyZLKMSKKHWMDUMM-LVQYYSSUSA-N
MW444.70 g/mol
LogP6.48
Rot. Bonds8

About trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 6438748) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID6438748
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Nametrans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C/C=C2\CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(O)(CC)CC)C2)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H48O3/c1-6-29(32,7-2)15-8-9-20(3)26-13-12-24-17-22(14-16-28(24,26)5)10-11-23-18-25(30)19-27(31)21(23)4/h10-11,20,24-27,30-32H,4,6-9,12-19H2,1-3,5H3/b22-10+,23-11+/t20-,24+,25-,26-,27+,28+/m1/s1
InChIKeyZLKMSKKHWMDUMM-LVQYYSSUSA-N
XLogP6.48
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

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Related Compounds

(1R,5Z)-5-[(2E)-2-[1-[(2R,5R)-5-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10173474
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)-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
cis-(1R,3R,5Z)-5-[2-[(1R,7aR)-1-[(2R)-6-butyl-6-hydroxydecan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88596259
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,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
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(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 13019052
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-(trideuteriomethyl)heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019073
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-7,7,7-trideuterio-6-hydroxy-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58364265
cis-(1R,3R,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 91827821
trans-(1R,3S)-5-[2-[(1R,7aR)-1-[(2R,6S)-6,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 54053339

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 6438748) is trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C/C=C2\CC[C@@]3(C)[C@@H](CC[C@@H]3[C@H](C)CCCC(O)(CC)CC)C2)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is ZLKMSKKHWMDUMM-LVQYYSSUSA-N. The full InChI is InChI=1S/C29H48O3/c1-6-29(32,7-2)15-8-9-20(3)26-13-12-24-17-22(14-16-28(24,26)5)10-11-23-18-25(30)19-27(31)21(23)4/h10-11,20,24-27,30-32H,4,6-9,12-19H2,1-3,5H3/b22-10+,23-11+/t20-,24+,25-,26-,27+,28+/m1/s1.
What are the key properties of trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 444.70 g/mol, XLogP of 6.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aS)-1-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 6438748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).