(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

C28H48O2 — CID 89224567

IUPAC(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
SMILESCC(C)CCC[C@H](C)C1CCC2/C(=C/C=C3/C[C@@H](O)[C@@H](C)[C@](C)(O)C3)CCC[C@@]21C
InChIInChI=1S/C28H48O2/c1-19(2)9-7-10-20(3)24-14-15-25-23(11-8-16-27(24,25)5)13-12-22-17-26(29)21(4)28(6,30)18-22/h12-13,19-21,24-26,29-30H,7-11,14-18H2,1-6H3/b22-12-,23-13+/t20-,21+,24?,25?,26+,27+,28+/m0/s1
InChIKeyYUJGUMCHTYUDCB-VTGTUUONSA-N
MW416.69 g/mol
LogP7.06
Rot. Bonds6

About (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

(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 (PubChem CID 89224567) has the molecular formula C28H48O2 and a molecular weight of 416.69 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89224567
Molecular FormulaC28H48O2
Molecular Weight416.69 g/mol
Exact Mass416.37
IUPAC Name(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
SMILESCC(C)CCC[C@H](C)C1CCC2/C(=C/C=C3/C[C@@H](O)[C@@H](C)[C@](C)(O)C3)CCC[C@@]21C
InChIInChI=1S/C28H48O2/c1-19(2)9-7-10-20(3)24-14-15-25-23(11-8-16-27(24,25)5)13-12-22-17-26(29)21(4)28(6,30)18-22/h12-13,19-21,24-26,29-30H,7-11,14-18H2,1-6H3/b22-12-,23-13+/t20-,21+,24?,25?,26+,27+,28+/m0/s1
InChIKeyYUJGUMCHTYUDCB-VTGTUUONSA-N
XLogP7.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.69
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 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
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
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
(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
(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
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
cis-(1S,2R,4Z)-4-[(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]-5-methylidenecyclohexane-1,2-diol
CID 5283725
(5E)-5-[(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]-2,3-dimethyl-4-methylidenecyclohexane-1,1-diol
CID 143507070
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
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
(1R,2R,3S,5Z)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2,3-triol
CID 88817151

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@H](C)C1CCC2/C(=C/C=C3/C[C@@H](O)[C@@H](C)[C@](C)(O)C3)CCC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is YUJGUMCHTYUDCB-VTGTUUONSA-N. The full InChI is InChI=1S/C28H48O2/c1-19(2)9-7-10-20(3)24-14-15-25-23(11-8-16-27(24,25)5)13-12-22-17-26(29)21(4)28(6,30)18-22/h12-13,19-21,24-26,29-30H,7-11,14-18H2,1-6H3/b22-12-,23-13+/t20-,21+,24?,25?,26+,27+,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.69 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89224567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).