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

C11H16O2 — CID 11805354

IUPAC(3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C[C@@H]1CC[C@]2(O)CCCC(=O)[C@H]12
InChIInChI=1S/C11H16O2/c1-2-8-5-7-11(13)6-3-4-9(12)10(8)11/h2,8,10,13H,1,3-7H2/t8-,10+,11-/m1/s1
InChIKeyGVINVPQQRCMQHP-DVVUODLYSA-N
MW180.25 g/mol
LogP1.68
Rot. Bonds1

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

(3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 11805354) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID11805354
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESC=C[C@@H]1CC[C@]2(O)CCCC(=O)[C@H]12
InChIInChI=1S/C11H16O2/c1-2-8-5-7-11(13)6-3-4-9(12)10(8)11/h2,8,10,13H,1,3-7H2/t8-,10+,11-/m1/s1
InChIKeyGVINVPQQRCMQHP-DVVUODLYSA-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'}

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

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Launch Full Analysis

Related Compounds

7-Hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 72755617
(3aR,7aR)-7a-hydroxy-3a-prop-2-enyl-3,5,6,7-tetrahydro-2H-indene-1,4-dione
CID 134861000
(1R,3aR,7aS)-1-ethenyl-1-hydroxy-7a-methyl-2,3,3a,4,6,7-hexahydroinden-5-one
CID 134975717
(3aS)-3a-hydroxy-2-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
CID 57036154
(4aR,6aS,10aS)-4a-hydroxy-6-methylidene-2,3,4,5,6a,7,9,10-octahydro-1H-benzo[i]inden-8-one
CID 10036416
(1S,3aR,7aR)-1-ethenyl-7a-hydroxy-3a-methyl-1,2,3,5,6,7-hexahydroinden-4-one
CID 10535822
(1R,7S,8S)-7-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 11217570
(1R,2S,7S,8S)-7-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 15886500
(1R,2R,7S,8S)-7-hydroxytricyclo[6.2.1.02,7]undec-9-en-3-one
CID 15886501
(3S,3aR,7aS)-3-ethenyl-3-hydroxy-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 101055385
1-[(1S,2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]pent-4-en-1-one
CID 101565448
(3aS,7aS)-7a-hydroxy-3-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 130965036

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 11805354) is (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is C=C[C@@H]1CC[C@]2(O)CCCC(=O)[C@H]12.
What is the InChIKey of (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is GVINVPQQRCMQHP-DVVUODLYSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-8-5-7-11(13)6-3-4-9(12)10(8)11/h2,8,10,13H,1,3-7H2/t8-,10+,11-/m1/s1.
What are the key properties of (3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(3S,3aR,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-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,7aR)-3-ethenyl-7a-hydroxy-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 11805354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).