(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

C8H10O2 — CID 11217290

IUPAC(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESC[C@]12CC=C[C@H](C1)OC2=O
InChIInChI=1S/C8H10O2/c1-8-4-2-3-6(5-8)10-7(8)9/h2-3,6H,4-5H2,1H3/t6-,8+/m1/s1
InChIKeyQUMRJJYWONEKJP-SVRRBLITSA-N
MW138.17 g/mol
LogP1.27
Rot. Bonds

About (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one

(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 11217290) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
PubChem CID11217290
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESC[C@]12CC=C[C@H](C1)OC2=O
InChIInChI=1S/C8H10O2/c1-8-4-2-3-6(5-8)10-7(8)9/h2-3,6H,4-5H2,1H3/t6-,8+/m1/s1
InChIKeyQUMRJJYWONEKJP-SVRRBLITSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.27
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 (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one (CID 11217290) is (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is C[C@]12CC=C[C@H](C1)OC2=O.
What is the InChIKey of (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is QUMRJJYWONEKJP-SVRRBLITSA-N. The full InChI is InChI=1S/C8H10O2/c1-8-4-2-3-6(5-8)10-7(8)9/h2-3,6H,4-5H2,1H3/t6-,8+/m1/s1.
What are the key properties of (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one?
(1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 138.17 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1-methyl-6-oxabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 11217290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).