(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C20H32O2 — CID 57052584

IUPAC(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCCC(O)(C#CC[C@@H](C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C)CC
InChIInChI=1S/C20H32O2/c1-5-20(22,6-2)14-7-9-15(3)16-11-12-17-18(21)10-8-13-19(16,17)4/h11,15,17-18,21-22H,5-6,8-10,12-13H2,1-4H3/t15-,17+,18+,19-/m1/s1
InChIKeyNAQAKLUAXTWPPL-XGXHKWSGSA-N
MW304.47 g/mol
LogP4.06
Rot. Bonds4

About (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 57052584) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID57052584
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESCCC(O)(C#CC[C@@H](C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C)CC
InChIInChI=1S/C20H32O2/c1-5-20(22,6-2)14-7-9-15(3)16-11-12-17-18(21)10-8-13-19(16,17)4/h11,15,17-18,21-22H,5-6,8-10,12-13H2,1-4H3/t15-,17+,18+,19-/m1/s1
InChIKeyNAQAKLUAXTWPPL-XGXHKWSGSA-N
XLogP4.06
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol with MolForge

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Related Compounds

(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
6-[(4S,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]-1,1,1-trifluoro-2-(trifluoromethyl)hept-3-yn-2-ol
CID 54513298
6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598316
1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143287001
(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079
(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 88923566
(7aS)-1-[(E,2S)-6,6-dimethylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(4S,7aS)-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 162100883
6-[(3aS,4R,7aR)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-1-ol
CID 57137700

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 57052584) is (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is CCC(O)(C#CC[C@@H](C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C)CC.
What is the InChIKey of (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is NAQAKLUAXTWPPL-XGXHKWSGSA-N. The full InChI is InChI=1S/C20H32O2/c1-5-20(22,6-2)14-7-9-15(3)16-11-12-17-18(21)10-8-13-19(16,17)4/h11,15,17-18,21-22H,5-6,8-10,12-13H2,1-4H3/t15-,17+,18+,19-/m1/s1.
What are the key properties of (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 304.47 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 57052584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).