(1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

C10H12O3 — CID 138513800

IUPAC(1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=C[C@]2(C)O[C@@H](C=C2C)C1=O
InChIInChI=1S/C10H12O3/c1-6-4-7-9(11)8(12-3)5-10(6,2)13-7/h4-5,7H,1-3H3/t7-,10-/m0/s1
InChIKeySIPPVHUISRFZOF-XVKPBYJWSA-N
MW180.20 g/mol
LogP1.20
Rot. Bonds1

About (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one

(1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 138513800) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID138513800
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCOC1=C[C@]2(C)O[C@@H](C=C2C)C1=O
InChIInChI=1S/C10H12O3/c1-6-4-7-9(11)8(12-3)5-10(6,2)13-7/h4-5,7H,1-3H3/t7-,10-/m0/s1
InChIKeySIPPVHUISRFZOF-XVKPBYJWSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.20
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)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one (CID 138513800) is (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is COC1=C[C@]2(C)O[C@@H](C=C2C)C1=O.
What is the InChIKey of (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is SIPPVHUISRFZOF-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-4-7-9(11)8(12-3)5-10(6,2)13-7/h4-5,7H,1-3H3/t7-,10-/m0/s1.
What are the key properties of (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one?
(1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-methoxy-5,6-dimethyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 138513800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).