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

C10H14O4 — CID 134887700

IUPAC(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)[C@H](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+/m1/s1
InChIKeyZAFPCEXBQSXCHL-PRJMDXOYSA-N
MW198.22 g/mol
LogP0.52
Rot. Bonds2

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

(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 134887700) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID134887700
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC1(OC)C(=O)[C@H](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+/m1/s1
InChIKeyZAFPCEXBQSXCHL-PRJMDXOYSA-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

(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958643
(1R,5S)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118888772
(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
4-chloro-2-methoxy-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-ol
CID 130020467
5,5-dimethoxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 91122993
1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
CID 100930524
2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 89307420
(1S,2S,7R,8R)-7,8-dimethoxy-5,10-dimethyl-4,11-dioxatricyclo[6.4.0.02,7]dodeca-5,9-diene-3,12-dione
CID 10423766
(1R,2R,7S,8S)-3,3,10,10-tetramethoxytricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 101401921

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 134887700) is (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is COC1(OC)C(=O)[C@H](C)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ZAFPCEXBQSXCHL-PRJMDXOYSA-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+/m1/s1.
What are the key properties of (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,4R,5R)-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 (1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 134887700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).