(1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one

C10H12O2 — CID 139095256

IUPAC(1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one
SMILESCC1=C[C@H]2[C@H]3OC(=O)[C@H]([C@@H]23)[C@@H]1C
InChIInChI=1S/C10H12O2/c1-4-3-6-8-7(5(4)2)10(11)12-9(6)8/h3,5-9H,1-2H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyCLHPFKFFVLNTPH-SYHAXYEDSA-N
MW164.20 g/mol
LogP1.37
Rot. Bonds

About (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one

(1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one (PubChem CID 139095256) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one.

Molecular Properties

Compound Name(1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one
PubChem CID139095256
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name(1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one
SMILESCC1=C[C@H]2[C@H]3OC(=O)[C@H]([C@@H]23)[C@@H]1C
InChIInChI=1S/C10H12O2/c1-4-3-6-8-7(5(4)2)10(11)12-9(6)8/h3,5-9H,1-2H3/t5-,6-,7+,8-,9-/m1/s1
InChIKeyCLHPFKFFVLNTPH-SYHAXYEDSA-N
XLogP1.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
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 (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one?
The IUPAC name of (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one (CID 139095256) is (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one.
What is the SMILES notation for (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one?
The canonical SMILES for (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one is CC1=C[C@H]2[C@H]3OC(=O)[C@H]([C@@H]23)[C@@H]1C.
What is the InChIKey of (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one?
The InChIKey is CLHPFKFFVLNTPH-SYHAXYEDSA-N. The full InChI is InChI=1S/C10H12O2/c1-4-3-6-8-7(5(4)2)10(11)12-9(6)8/h3,5-9H,1-2H3/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one?
(1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one has a molecular weight of 164.20 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6S,9R)-4,5-dimethyl-8-oxatricyclo[4.3.0.02,9]non-3-en-7-one is sourced from PubChem (CID 139095256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).