(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H14O3 — CID 10899291

IUPAC(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C10H14O3/c1-6-8-4-5-10(12-3,13-8)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m0/s1
InChIKeyYAFGMWALRJSBAU-OORONAJNSA-N
MW182.22 g/mol
LogP1.14
Rot. Bonds1

About (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10899291) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10899291
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C
InChIInChI=1S/C10H14O3/c1-6-8-4-5-10(12-3,13-8)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m0/s1
InChIKeyYAFGMWALRJSBAU-OORONAJNSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

8-Oxabicyclo[3.2.1]oct-6-en-3-one, 2,4-dimethyl-
CID 557211
rel-(1R,2R,4S,5S)-2,4-Dimethyl-8-oxabicyclo(3.2.1)oct-6-en-3-one
CID 6915682
(1R,2S,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 2755133
(1S,2S,4S,5R)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11094814
(1R,2R,4R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12405308
2,2-Dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12413229
(1S,5S)-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 102096337
(1S,2S,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897836
(1S,5S)-2,4-dimethyl-1-trimethylgermyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134979179
CID 10419537
CID 10419537
[(1S,2R,4R,5S)-2,4-dimethyl-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl] 2,2-dimethylpropanoate
CID 10944903
(1S,2R,4R,5S)-2,4-dimethyl-1-trimethylsilyloxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11053781

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10899291) is (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@@]12C=C[C@@H](O1)[C@H](C)C(=O)[C@@H]2C.
What is the InChIKey of (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is YAFGMWALRJSBAU-OORONAJNSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-8-4-5-10(12-3,13-8)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m0/s1.
What are the key properties of (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 182.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5R)-1-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10899291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).