trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol

C29H48O2 — CID 130348592

IUPACtrans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
SMILESC=C1[C@H](C)C/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C29H48O2/c1-19(14-16-28(5,6)31)21(3)25-12-13-26-24(9-8-15-29(25,26)7)11-10-23-17-20(2)22(4)27(30)18-23/h10-11,19-21,25-27,30-31H,4,8-9,12-18H2,1-3,5-7H3/b23-10-,24-11+/t19-,20+,21-,25?,26?,27+,29+/m0/s1
InChIKeyIYIPBYQFFUJISU-QRGOJRISSA-N
MW428.70 g/mol
LogP7.23
Rot. Bonds6

About trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol

trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol (PubChem CID 130348592) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
PubChem CID130348592
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Nametrans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
SMILESC=C1[C@H](C)C/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O
InChIInChI=1S/C29H48O2/c1-19(14-16-28(5,6)31)21(3)25-12-13-26-24(9-8-15-29(25,26)7)11-10-23-17-20(2)22(4)27(30)18-23/h10-11,19-21,25-27,30-31H,4,8-9,12-18H2,1-3,5-7H3/b23-10-,24-11+/t19-,20+,21-,25?,26?,27+,29+/m0/s1
InChIKeyIYIPBYQFFUJISU-QRGOJRISSA-N
XLogP7.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol with MolForge

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Related Compounds

trans-(1R,3R,5E)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2R,3R)-3,6,6-trimethylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol
CID 130348682
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3R)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123608287
trans-(1R,3R)-5-[2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123923851
(4E,7aR)-1-[(2S,3R)-6-methoxy-3,6-dimethylheptan-2-yl]-4-[(2Z)-2-[(3R,5R)-3-methoxy-5-methyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 58446710
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 126549796
(3R)-5-[(2E)-2-[1-[(2R)-5-hydroxy-2,5-dimethylhexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 130348600
trans-(1R,3R)-5-[2-[(7aR)-1-(6-hydroxy-6-methyloctan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 91403967
(4E)-1-(6,6-dimethylheptan-2-yl)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 21337516
(4E,7aR)-1-[(2R)-6,6-dimethylheptan-2-yl]-4-[2-[(3R,5R)-3,5-dimethyl-4-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59099443
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-ethyl-6-hydroxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46901451
trans-(1R,3R)-5-[2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123169329
trans-(1R,3R)-5-[(2E)-2-[(1R,7aR)-1-[(2R,3S)-3-(3-hydroxypropyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 46919035

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol?
The IUPAC name of trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol (CID 130348592) is trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol.
What is the SMILES notation for trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol?
The canonical SMILES for trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol is C=C1[C@H](C)C/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)[C@@H](C)CCC(C)(C)O)C[C@H]1O.
What is the InChIKey of trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol?
The InChIKey is IYIPBYQFFUJISU-QRGOJRISSA-N. The full InChI is InChI=1S/C29H48O2/c1-19(14-16-28(5,6)31)21(3)25-12-13-26-24(9-8-15-29(25,26)7)11-10-23-17-20(2)22(4)27(30)18-23/h10-11,19-21,25-27,30-31H,4,8-9,12-18H2,1-3,5-7H3/b23-10-,24-11+/t19-,20+,21-,25?,26?,27+,29+/m0/s1.
What are the key properties of trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol?
trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol has a molecular weight of 428.70 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S,3S)-6-hydroxy-3,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-3-methyl-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 130348592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).