(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

C12H16O3 — CID 11020091

IUPAC(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@@]12OCC[C@@H]3C[C@@](C)(C=C[C@@H]31)C2=O
InChIInChI=1S/C12H16O3/c1-11-5-3-9-8(7-11)4-6-15-12(9,14-2)10(11)13/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKeyIFXFETZKKQSRLN-RBLKWDMZSA-N
MW208.26 g/mol
LogP1.53
Rot. Bonds1

About (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one

(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (PubChem CID 11020091) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.

Molecular Properties

Compound Name(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
PubChem CID11020091
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@@]12OCC[C@@H]3C[C@@](C)(C=C[C@@H]31)C2=O
InChIInChI=1S/C12H16O3/c1-11-5-3-9-8(7-11)4-6-15-12(9,14-2)10(11)13/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11-,12-/m1/s1
InChIKeyIFXFETZKKQSRLN-RBLKWDMZSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

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(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
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(1R,3R,7R,8R)-1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
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[(1S,3R,7S,8R)-3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
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[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
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(1S,3R,7S,8S)-9-bromo-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The IUPAC name of (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (CID 11020091) is (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.
What is the SMILES notation for (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The canonical SMILES for (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is CO[C@@]12OCC[C@@H]3C[C@@](C)(C=C[C@@H]31)C2=O.
What is the InChIKey of (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The InChIKey is IFXFETZKKQSRLN-RBLKWDMZSA-N. The full InChI is InChI=1S/C12H16O3/c1-11-5-3-9-8(7-11)4-6-15-12(9,14-2)10(11)13/h3,5,8-9H,4,6-7H2,1-2H3/t8-,9+,11-,12-/m1/s1.
What are the key properties of (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one has a molecular weight of 208.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is sourced from PubChem (CID 11020091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).