(3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one

C11H16O2 — CID 101055385

IUPAC(3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESC=C[C@@]1(O)CC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H16O2/c1-2-11(13)7-10(12)8-5-3-4-6-9(8)11/h2,8-9,13H,1,3-7H2/t8-,9+,11+/m0/s1
InChIKeyYWFNLFUTAFDSJS-IQJOONFLSA-N
MW180.25 g/mol
LogP1.68
Rot. Bonds1

About (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one

(3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (PubChem CID 101055385) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
PubChem CID101055385
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
SMILESC=C[C@@]1(O)CC(=O)[C@H]2CCCC[C@H]21
InChIInChI=1S/C11H16O2/c1-2-11(13)7-10(12)8-5-3-4-6-9(8)11/h2,8-9,13H,1,3-7H2/t8-,9+,11+/m0/s1
InChIKeyYWFNLFUTAFDSJS-IQJOONFLSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The IUPAC name of (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one (CID 101055385) is (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The canonical SMILES for (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is C=C[C@@]1(O)CC(=O)[C@H]2CCCC[C@H]21.
What is the InChIKey of (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
The InChIKey is YWFNLFUTAFDSJS-IQJOONFLSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-11(13)7-10(12)8-5-3-4-6-9(8)11/h2,8-9,13H,1,3-7H2/t8-,9+,11+/m0/s1.
What are the key properties of (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one?
(3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one is sourced from PubChem (CID 101055385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).