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

C24H38O3 — CID 46901277

IUPACtrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C24H38O3/c1-16(6-5-13-25)20-10-11-21-19(7-4-12-24(20,21)3)9-8-18-14-22(26)17(2)23(27)15-18/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b19-9+/t16-,20-,21+,22-,23-,24-/m1/s1
InChIKeyJPGZPBYJMAWTHF-HCMYXCKPSA-N
MW374.57 g/mol
LogP4.54
Rot. Bonds5

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

trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (PubChem CID 46901277) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
PubChem CID46901277
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Nametrans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
SMILESC=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)C[C@H]1O
InChIInChI=1S/C24H38O3/c1-16(6-5-13-25)20-10-11-21-19(7-4-12-24(20,21)3)9-8-18-14-22(26)17(2)23(27)15-18/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b19-9+/t16-,20-,21+,22-,23-,24-/m1/s1
InChIKeyJPGZPBYJMAWTHF-HCMYXCKPSA-N
XLogP4.54
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol (CID 46901277) is trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)CCCO)CC[C@@H]23)C[C@H]1O.
What is the InChIKey of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
The InChIKey is JPGZPBYJMAWTHF-HCMYXCKPSA-N. The full InChI is InChI=1S/C24H38O3/c1-16(6-5-13-25)20-10-11-21-19(7-4-12-24(20,21)3)9-8-18-14-22(26)17(2)23(27)15-18/h8-9,16,20-23,25-27H,2,4-7,10-15H2,1,3H3/b19-9+/t16-,20-,21+,22-,23-,24-/m1/s1.
What are the key properties of trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol?
trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol has a molecular weight of 374.57 g/mol, XLogP of 4.54, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-hydroxypentan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 46901277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).