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

C10H14O4 — CID 101360975

IUPAC(1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C(C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H14O4/c1-6-7-4-5-8(14-7)10(12-2,13-3)9(6)11/h4-8H,1-3H3/t6?,7-,8+/m0/s1
InChIKeyZAFPCEXBQSXCHL-ZHFSPANRSA-N
MW198.22 g/mol
LogP0.52
Rot. Bonds2

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

(1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 101360975) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID101360975
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)C(C)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C10H14O4/c1-6-7-4-5-8(14-7)10(12-2,13-3)9(6)11/h4-8H,1-3H3/t6?,7-,8+/m0/s1
InChIKeyZAFPCEXBQSXCHL-ZHFSPANRSA-N
XLogP0.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(Bromomethyl)-2-methoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85427723
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1S,4R,5R)-2,2-dimethoxy-4-(2-oxobutyl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887701
(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,5S)-4,4-dimethoxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897845
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
1-Methyl-4,4-bis(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579896
1-Methyl-2,2-bis(2,2,2-trifluoroethoxy)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579897
2-Methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 15479694
Fghfqaionfdxij-dtlfhodzsa-
CID 21575728
Fghfqaionfdxij-mhsyxaovsa-
CID 21575729

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 101360975) is (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is COC1(OC)C(=O)C(C)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZAFPCEXBQSXCHL-ZHFSPANRSA-N. The full InChI is InChI=1S/C10H14O4/c1-6-7-4-5-8(14-7)10(12-2,13-3)9(6)11/h4-8H,1-3H3/t6?,7-,8+/m0/s1.
What are the key properties of (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 198.22 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 101360975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).