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

C10H14O3 — CID 13167297

IUPAC(1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)[C@@H](C)[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C10H14O3/c1-6-8(11)9(12-3)7-4-5-10(6,2)13-7/h4-7,9H,1-3H3/t6-,7+,9-,10-/m1/s1
InChIKeyRYQYHUBONAICEC-BKFJMODKSA-N
MW182.22 g/mol
LogP0.93
Rot. Bonds1

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

(1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 13167297) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID13167297
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@H]1C(=O)[C@@H](C)[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C10H14O3/c1-6-8(11)9(12-3)7-4-5-10(6,2)13-7/h4-7,9H,1-3H3/t6-,7+,9-,10-/m1/s1
InChIKeyRYQYHUBONAICEC-BKFJMODKSA-N
XLogP0.93
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 ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2R,5R)-2-propan-2-yl-2-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11521806
(1S,4S,5S)-1-but-3-enyl-7-methyl-4-propan-2-yl-4-(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11709731
(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(1R,5R)-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11829804
1,2,2-Trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922073
2-(Bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85427723
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130992538
(1S,5R)-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131139994
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 13167297) is (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@H]1C(=O)[C@@H](C)[C@@]2(C)C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is RYQYHUBONAICEC-BKFJMODKSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-8(11)9(12-3)7-4-5-10(6,2)13-7/h4-7,9H,1-3H3/t6-,7+,9-,10-/m1/s1.
What are the key properties of (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 182.22 g/mol, XLogP of 0.93, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-4-methoxy-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 13167297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).