(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one

C11H14O2 — CID 102059440

IUPAC(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCO[C@H]1CC2C=CC(=O)C1C=C2
InChIInChI=1S/C11H14O2/c1-2-13-11-7-8-3-5-9(11)10(12)6-4-8/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11-/m0/s1
InChIKeyYRLQAAJCCRJHKE-AMUVOQDHSA-N
MW178.23 g/mol
LogP1.72
Rot. Bonds2

About (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one

(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 102059440) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID102059440
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCO[C@H]1CC2C=CC(=O)C1C=C2
InChIInChI=1S/C11H14O2/c1-2-13-11-7-8-3-5-9(11)10(12)6-4-8/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11-/m0/s1
InChIKeyYRLQAAJCCRJHKE-AMUVOQDHSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-Ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 14714284
(E)-8-ethyl-3,9-dimethoxy-2,4-dimethyldec-6-en-5-one
CID 20687575
(4R,5R,6S)-5-methoxy-4-methyl-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
CID 60115108
5-Methoxy-3,6-dimethylcyclohex-2-en-1-one
CID 91490765
(2-Acetylcyclohex-3-en-1-yl) acetate
CID 147563231
(5R,6R,7R)-6-methoxy-5,7-dimethylcyclohept-2-en-1-one
CID 11412601
6-Methyl-2-(2-methylpropyl)-2,3-dihydropyran-4-one
CID 14089578
5-methoxy-4-methyl-6-[(E)-6-methylhept-2-en-2-yl]cyclohex-2-en-1-one
CID 23523043
6-Methoxy-5,7-dimethylcyclohept-2-en-1-one
CID 72951799
(9S)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 102059439
(9R)-9-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one
CID 102059649
9-Methoxy-9-methylbicyclo[3.2.2]nona-3,6-dien-2-one
CID 130036197

Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one (CID 102059440) is (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one is CCO[C@H]1CC2C=CC(=O)C1C=C2.
What is the InChIKey of (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is YRLQAAJCCRJHKE-AMUVOQDHSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-13-11-7-8-3-5-9(11)10(12)6-4-8/h3-6,8-9,11H,2,7H2,1H3/t8?,9?,11-/m0/s1.
What are the key properties of (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one?
(8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 178.23 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-ethoxybicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 102059440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).