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

C10H14O3 — CID 11830057

IUPAC(1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@]1(C)C(=O)[C@@H](C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H14O3/c1-6-7-4-5-8(13-7)10(2,12-3)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m0/s1
InChIKeyBNEDYQUUFWCPGT-OORONAJNSA-N
MW182.22 g/mol
LogP0.93
Rot. Bonds1

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

(1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 11830057) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID11830057
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCO[C@]1(C)C(=O)[C@@H](C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H14O3/c1-6-7-4-5-8(13-7)10(2,12-3)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m0/s1
InChIKeyBNEDYQUUFWCPGT-OORONAJNSA-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,4S,5S)-2-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
(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,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-(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,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
(1S,5S)-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887742
(1S,2S,4S,5R)-2,4-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897836

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 11830057) is (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CO[C@]1(C)C(=O)[C@@H](C)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is BNEDYQUUFWCPGT-OORONAJNSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-7-4-5-8(13-7)10(2,12-3)9(6)11/h4-8H,1-3H3/t6-,7-,8+,10-/m0/s1.
What are the key properties of (1R,2S,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4S,5S)-2-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 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,4S,5S)-2-methoxy-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 11830057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).