(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

C12H16O4 — CID 10561084

IUPAC(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3C[C@@](OC)(C=C(C)[C@@H]31)C2=O
InChIInChI=1S/C12H16O4/c1-7-4-11(14-2)5-8-6-16-12(15-3,9(7)8)10(11)13/h4,8-9H,5-6H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyKJWYOQDQWYOHKC-FSZOTQKASA-N
MW224.26 g/mol
LogP0.91
Rot. Bonds2

About (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one

(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (PubChem CID 10561084) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.

Molecular Properties

Compound Name(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
PubChem CID10561084
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
SMILESCO[C@@]12OC[C@@H]3C[C@@](OC)(C=C(C)[C@@H]31)C2=O
InChIInChI=1S/C12H16O4/c1-7-4-11(14-2)5-8-6-16-12(15-3,9(7)8)10(11)13/h4,8-9H,5-6H2,1-3H3/t8-,9-,11-,12+/m0/s1
InChIKeyKJWYOQDQWYOHKC-FSZOTQKASA-N
XLogP0.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The IUPAC name of (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one (CID 10561084) is (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one.
What is the SMILES notation for (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The canonical SMILES for (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is CO[C@@]12OC[C@@H]3C[C@@](OC)(C=C(C)[C@@H]31)C2=O.
What is the InChIKey of (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
The InChIKey is KJWYOQDQWYOHKC-FSZOTQKASA-N. The full InChI is InChI=1S/C12H16O4/c1-7-4-11(14-2)5-8-6-16-12(15-3,9(7)8)10(11)13/h4,8-9H,5-6H2,1-3H3/t8-,9-,11-,12+/m0/s1.
What are the key properties of (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one?
(1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one has a molecular weight of 224.26 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6R,7R)-1,3-dimethoxy-8-methyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one is sourced from PubChem (CID 10561084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).