(4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione

C11H16O3 — CID 139124857

IUPAC(4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione
SMILESO=C1CC(=O)[C@H]2CCCCC[C@]2(O)C1
InChIInChI=1S/C11H16O3/c12-8-6-10(13)9-4-2-1-3-5-11(9,14)7-8/h9,14H,1-7H2/t9-,11+/m1/s1
InChIKeyPDCACCSYNYUWGJ-KOLCDFICSA-N
MW196.25 g/mol
LogP1.23
Rot. Bonds

About (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione

(4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione (PubChem CID 139124857) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione.

Molecular Properties

Compound Name(4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione
PubChem CID139124857
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione
SMILESO=C1CC(=O)[C@H]2CCCCC[C@]2(O)C1
InChIInChI=1S/C11H16O3/c12-8-6-10(13)9-4-2-1-3-5-11(9,14)7-8/h9,14H,1-7H2/t9-,11+/m1/s1
InChIKeyPDCACCSYNYUWGJ-KOLCDFICSA-N
XLogP1.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4aS,10aS)-4a-hydroxy-2,3,4,5,6,7,8,9,10,10a-decahydrobenzo[8]annulen-1-one
CID 101687715
2,4-Diacetyl-5-hydroxy-5-methylcyclohexanone
CID 121221034
2,4-Diacetyl-5-hydroxy-3,5-dimethylcyclohexanone
CID 3749483
(1S,2S,7S,11S)-2,11-dihydroxytricyclo[9.4.0.02,7]pentadecan-8-one
CID 11276807
trans-(2S,3S)-2-ethyl-3-hydroxy-3-methylcyclohexan-1-one
CID 101153660
2,4-Diacetyl-5-hydroxy-3-isopropyl-5-methyl-cyclohexan-1-one
CID 129746469
2,4-Diacetyl-3-ethyl-5-hydroxy-5-methylcyclo-hexan-1-one
CID 129747053
2,4-Diacetyl-5-hydroxy-5-methyl-3-propylcyclo-hexan-1-one
CID 129747333
2,4-Diacetyl-5-hydroxy-3-isobutyl-5-methylcyclo-hexan-1-one
CID 129747505
5-Hydroxy-2,4-diacetyl-5-methyl-3r-cyclohexanone
CID 129781344
3-Ethyl-3-hydroxy-2-methylcyclohexan-1-one
CID 138972637
3-Hydroxy-2,2-dimethyl-3-propan-2-ylcyclohexan-1-one
CID 58456152

Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione?
The IUPAC name of (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione (CID 139124857) is (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione.
What is the SMILES notation for (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione?
The canonical SMILES for (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione is O=C1CC(=O)[C@H]2CCCCC[C@]2(O)C1.
What is the InChIKey of (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione?
The InChIKey is PDCACCSYNYUWGJ-KOLCDFICSA-N. The full InChI is InChI=1S/C11H16O3/c12-8-6-10(13)9-4-2-1-3-5-11(9,14)7-8/h9,14H,1-7H2/t9-,11+/m1/s1.
What are the key properties of (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione?
(4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione has a molecular weight of 196.25 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-4a-hydroxy-5,6,7,8,9,9a-hexahydro-4H-benzo[7]annulene-1,3-dione is sourced from PubChem (CID 139124857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).