(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol

C20H32O — CID 149085434

IUPAC(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
SMILESC/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-6-16-10-8-14-20(5)17(11-12-18(16)20)15(2)9-7-13-19(3,4)21/h6,15,17-18,21H,8-12,14H2,1-5H3/b16-6+/t15-,17-,18+,20-/m1/s1
InChIKeyQRDUKIRPLVWAJJ-LPNBDDQHSA-N
MW288.48 g/mol
LogP4.95
Rot. Bonds2

About (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol (PubChem CID 149085434) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol.

Molecular Properties

Compound Name(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
PubChem CID149085434
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol
SMILESC/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]12
InChIInChI=1S/C20H32O/c1-6-16-10-8-14-20(5)17(11-12-18(16)20)15(2)9-7-13-19(3,4)21/h6,15,17-18,21H,8-12,14H2,1-5H3/b16-6+/t15-,17-,18+,20-/m1/s1
InChIKeyQRDUKIRPLVWAJJ-LPNBDDQHSA-N
XLogP4.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol with MolForge

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Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 137350067
4-ethylidene-7a-methyl-1-(6-methylheptan-2-yl)-2,3,3a,5,6,7-hexahydro-1H-indene
CID 72511490
(1R,2S,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-4-methylidenecyclohexane-1,3-diol
CID 118227549
cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol
CID 10875963
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,6R)-6,7-dihydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10320398
(6S)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 90787147
(6R)-6-[(7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
CID 91126764
trans-(1R,3R)-5-[2-[(1R,7aR)-1-[(2R)-7-(1-adamantyl)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123267638
propyl 3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoate
CID 56970050
3-[(1S,2R,4Z,6R)-4-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2,6-dihydroxy-3-methylidenecyclohexyl]oxypropanoyloxymethyl 2,2-dimethylpropanoate
CID 56970272
6-[(7aR)-7a-methyl-4-triethylsilyloxy-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598317
(2E)-2-[(1R,3aS,7aR)-1-[(2S)-butan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethanol
CID 59761068

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol (CID 149085434) is (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol.
What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol is C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CC#CC(C)(C)O)CC[C@@H]12.
What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
The InChIKey is QRDUKIRPLVWAJJ-LPNBDDQHSA-N. The full InChI is InChI=1S/C20H32O/c1-6-16-10-8-14-20(5)17(11-12-18(16)20)15(2)9-7-13-19(3,4)21/h6,15,17-18,21H,8-12,14H2,1-5H3/b16-6+/t15-,17-,18+,20-/m1/s1.
What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol?
(6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol has a molecular weight of 288.48 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(1R,3aS,4E,7aR)-4-ethylidene-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhept-3-yn-2-ol is sourced from PubChem (CID 149085434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).