1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

C9H12O2 — CID 134928048

IUPAC1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)C1C(C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)9(5)6(2)10/h3-5,7-9H,1-2H3/t5?,7-,8+,9?/m1/s1
InChIKeyMUBINVKHQXXZSY-BYKGVSGHSA-N
MW152.19 g/mol
LogP1.16
Rot. Bonds1

About 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone

1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (PubChem CID 134928048) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
PubChem CID134928048
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
SMILESCC(=O)C1C(C)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)9(5)6(2)10/h3-5,7-9H,1-2H3/t5?,7-,8+,9?/m1/s1
InChIKeyMUBINVKHQXXZSY-BYKGVSGHSA-N
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.16
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 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The IUPAC name of 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone (CID 134928048) is 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The canonical SMILES for 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is CC(=O)C1C(C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
The InChIKey is MUBINVKHQXXZSY-BYKGVSGHSA-N. The full InChI is InChI=1S/C9H12O2/c1-5-7-3-4-8(11-7)9(5)6(2)10/h3-5,7-9H,1-2H3/t5?,7-,8+,9?/m1/s1.
What are the key properties of 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone?
1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone has a molecular weight of 152.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-3-methyl-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone is sourced from PubChem (CID 134928048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).