trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

C24H40O2 — CID 143234296

IUPACtrans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
SMILESCC[C@H](C)C1CC[C@@]2(C)/C(=C/C=C3C[C@@H](O)C(C)[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C24H40O2/c1-6-16(2)20-11-13-23(4)19(8-7-12-24(20,23)5)10-9-18-14-21(25)17(3)22(26)15-18/h9-10,16-17,20-22,25-26H,6-8,11-15H2,1-5H3/b18-9-,19-10+/t16-,17?,20?,21+,22+,23-,24+/m0/s1
InChIKeyQQLTUUZOAIUHFB-YDFXBJHLSA-N
MW360.58 g/mol
LogP5.64
Rot. Bonds3

About trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (PubChem CID 143234296) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
PubChem CID143234296
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol
SMILESCC[C@H](C)C1CC[C@@]2(C)/C(=C/C=C3C[C@@H](O)C(C)[C@H](O)C3)CCC[C@]12C
InChIInChI=1S/C24H40O2/c1-6-16(2)20-11-13-23(4)19(8-7-12-24(20,23)5)10-9-18-14-21(25)17(3)22(26)15-18/h9-10,16-17,20-22,25-26H,6-8,11-15H2,1-5H3/b18-9-,19-10+/t16-,17?,20?,21+,22+,23-,24+/m0/s1
InChIKeyQQLTUUZOAIUHFB-YDFXBJHLSA-N
XLogP5.64
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol with MolForge

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Related Compounds

5-[2-[1-(6,6-dimethylheptan-2-yl)-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexan-1-ol
CID 123873101
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-[(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,3S,5E)-5-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 166640076
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,5E)-5-[(2E)-2-[(1R,3aS)-1-but-1-en-2-yl-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-3-ethyl-2-methylidenecyclohexan-1-ol;ethane
CID 144512910
(3R)-5-[(2E)-2-[(7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 89279694
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
cis-(1S,3S,5Z)-5-[(2Z)-2-[(1S,3aS,7aS)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 98044057
[(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
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
(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

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol (CID 143234296) is trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is CC[C@H](C)C1CC[C@@]2(C)/C(=C/C=C3C[C@@H](O)C(C)[C@H](O)C3)CCC[C@]12C.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?
The InChIKey is QQLTUUZOAIUHFB-YDFXBJHLSA-N. The full InChI is InChI=1S/C24H40O2/c1-6-16(2)20-11-13-23(4)19(8-7-12-24(20,23)5)10-9-18-14-21(25)17(3)22(26)15-18/h9-10,16-17,20-22,25-26H,6-8,11-15H2,1-5H3/b18-9-,19-10+/t16-,17?,20?,21+,22+,23-,24+/m0/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol has a molecular weight of 360.58 g/mol, XLogP of 5.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-butan-2-yl]-3a,7a-dimethyl-1,2,3,5,6,7-hexahydroinden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol is sourced from PubChem (CID 143234296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).