1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone

C20H34O3 — CID 10710991

IUPAC1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2[C@@H](C(C)(O)CCC=C(C)C)CC[C@@]2(C)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-13(2)7-6-9-20(5,23)16-8-10-19(4)12-18(22)15(14(3)21)11-17(16)19/h7,15-18,22-23H,6,8-12H2,1-5H3/t15-,16-,17+,18+,19-,20?/m0/s1
InChIKeyJHAWZFPZKIMQNA-ISFAWQPJSA-N
MW322.49 g/mol
LogP3.88
Rot. Bonds5

About 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone

1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone (PubChem CID 10710991) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone
PubChem CID10710991
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2[C@@H](C(C)(O)CCC=C(C)C)CC[C@@]2(C)C[C@H]1O
InChIInChI=1S/C20H34O3/c1-13(2)7-6-9-20(5,23)16-8-10-19(4)12-18(22)15(14(3)21)11-17(16)19/h7,15-18,22-23H,6,8-12H2,1-5H3/t15-,16-,17+,18+,19-,20?/m0/s1
InChIKeyJHAWZFPZKIMQNA-ISFAWQPJSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
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 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone?
The IUPAC name of 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone (CID 10710991) is 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone?
The canonical SMILES for 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone is CC(=O)[C@@H]1C[C@@H]2[C@@H](C(C)(O)CCC=C(C)C)CC[C@@]2(C)C[C@H]1O.
What is the InChIKey of 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone?
The InChIKey is JHAWZFPZKIMQNA-ISFAWQPJSA-N. The full InChI is InChI=1S/C20H34O3/c1-13(2)7-6-9-20(5,23)16-8-10-19(4)12-18(22)15(14(3)21)11-17(16)19/h7,15-18,22-23H,6,8-12H2,1-5H3/t15-,16-,17+,18+,19-,20?/m0/s1.
What are the key properties of 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone?
1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone has a molecular weight of 322.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,5R,6R,7aS)-6-hydroxy-3-(2-hydroxy-6-methylhept-5-en-2-yl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]ethanone is sourced from PubChem (CID 10710991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).