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

C29H48O2 — CID 142089424

IUPACtrans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
SMILESC[C@@H]1CC/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC2(O)CCCC2)C[C@H]1O
InChIInChI=1S/C29H48O2/c1-21(8-6-19-29(31)17-4-5-18-29)25-14-15-26-24(9-7-16-28(25,26)3)13-12-23-11-10-22(2)27(30)20-23/h12-13,21-22,25-27,30-31H,4-11,14-20H2,1-3H3/b23-12-,24-13+/t21-,22+,25?,26?,27+,28+/m0/s1
InChIKeyVUCWTEYLCLYJHM-YZKCZSDQSA-N
MW428.70 g/mol
LogP7.35
Rot. Bonds6

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

trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol (PubChem CID 142089424) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
PubChem CID142089424
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Nametrans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
SMILESC[C@@H]1CC/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC2(O)CCCC2)C[C@H]1O
InChIInChI=1S/C29H48O2/c1-21(8-6-19-29(31)17-4-5-18-29)25-14-15-26-24(9-7-16-28(25,26)3)13-12-23-11-10-22(2)27(30)20-23/h12-13,21-22,25-27,30-31H,4-11,14-20H2,1-3H3/b23-12-,24-13+/t21-,22+,25?,26?,27+,28+/m0/s1
InChIKeyVUCWTEYLCLYJHM-YZKCZSDQSA-N
XLogP7.35
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 ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2S,5Z)-5-[(2E)-2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol
CID 142820667
6-[(4E)-4-[(2Z)-2-(3,4-dimethylcyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 142108749
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
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
(1R,2R,3R,5Z)-5-[(2E)-2-[(7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-1,2-dimethylcyclohexane-1,3-diol
CID 89224567
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
(1S,3E)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 87627665
5-[2-[7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
CID 85045571
trans-(1R,3R)-5-[(2E)-2-[(7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(hydroxymethyl)cyclohexane-1,3-diol
CID 10717713
(1R,3aS,4E,7aR)-1-[(2R)-heptan-2-yl]-7a-methyl-4-[2-[(3R,5R)-3,4,5-trimethylcyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 59859775
(4E)-4-[2-(3,5-dimethyl-4-methylidenecyclohexylidene)ethylidene]-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 20751368

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
The IUPAC name of trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol (CID 142089424) is trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol.
What is the SMILES notation for trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
The canonical SMILES for trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol is C[C@@H]1CC/C(=C/C=C2\CCC[C@@]3(C)C2CCC3[C@@H](C)CCCC2(O)CCCC2)C[C@H]1O.
What is the InChIKey of trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
The InChIKey is VUCWTEYLCLYJHM-YZKCZSDQSA-N. The full InChI is InChI=1S/C29H48O2/c1-21(8-6-19-29(31)17-4-5-18-29)25-14-15-26-24(9-7-16-28(25,26)3)13-12-23-11-10-22(2)27(30)20-23/h12-13,21-22,25-27,30-31H,4-11,14-20H2,1-3H3/b23-12-,24-13+/t21-,22+,25?,26?,27+,28+/m0/s1.
What are the key properties of trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol?
trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol has a molecular weight of 428.70 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R,5Z)-5-[(2E)-2-[(7aR)-1-[(2S)-5-(1-hydroxycyclopentyl)pentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexan-1-ol is sourced from PubChem (CID 142089424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).