(1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one

C9H12O3 — CID 101063419

IUPAC(1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one
SMILESCO[C@H]1CC(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O3/c1-11-9-5-6(10)4-7-2-3-8(9)12-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyLXKCTIWNNOMYMB-VGMNWLOBSA-N
MW168.19 g/mol
LogP0.69
Rot. Bonds1

About (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one

(1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one (PubChem CID 101063419) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one.

Molecular Properties

Compound Name(1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one
PubChem CID101063419
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one
SMILESCO[C@H]1CC(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H12O3/c1-11-9-5-6(10)4-7-2-3-8(9)12-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyLXKCTIWNNOMYMB-VGMNWLOBSA-N
XLogP0.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one?
The IUPAC name of (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one (CID 101063419) is (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one.
What is the SMILES notation for (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one?
The canonical SMILES for (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one is CO[C@H]1CC(=O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one?
The InChIKey is LXKCTIWNNOMYMB-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H12O3/c1-11-9-5-6(10)4-7-2-3-8(9)12-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one?
(1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one has a molecular weight of 168.19 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-methoxy-9-oxabicyclo[4.2.1]non-7-en-3-one is sourced from PubChem (CID 101063419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).