9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C9H10O2 — CID 163645179

IUPAC9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC=C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C9H10O2/c1-4-5-2-6-7(3-5)11-9(10)8(4)6/h5-8H,1-3H2
InChIKeyIHPZQOOUXMYCBY-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.12
Rot. Bonds

About 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one

9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 163645179) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID163645179
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC=C1C2CC3OC(=O)C1C3C2
InChIInChI=1S/C9H10O2/c1-4-5-2-6-7(3-5)11-9(10)8(4)6/h5-8H,1-3H2
InChIKeyIHPZQOOUXMYCBY-UHFFFAOYSA-N
XLogP1.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.12
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

(5R)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 163551138
(1S,4S,5S)-4-hydroxy-6-oxabicyclo[3.2.1]octan-7-one
CID 51014182
(1R,4S,6R)-6-methylsulfanyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 132551227
(1R,4S,6S,7S,11S)-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecane-2,10-dione
CID 122219892
(4R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 70376083
(1S,3R,6S,7R,9R)-N,N-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98511825
(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
CID 98385974
6-propan-2-yl-2-oxabicyclo[2.2.1]heptan-3-one
CID 91189657
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(3R,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 22857116
(3S,3aR,6S,7aS)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 15923481
(3aR,6S,7aR)-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 11041108

Frequently Asked Questions

What is the IUPAC name of 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 163645179) is 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one is C=C1C2CC3OC(=O)C1C3C2.
What is the InChIKey of 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is IHPZQOOUXMYCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-4-5-2-6-7(3-5)11-9(10)8(4)6/h5-8H,1-3H2.
What are the key properties of 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 150.18 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylidene-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 163645179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).