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

C11H14O3 — CID 177450570

IUPAC(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@]12OCC[C@H]3C[C@H](C=C[C@H]31)C2=O
InChIInChI=1S/C11H14O3/c1-13-11-9-3-2-8(10(11)12)6-7(9)4-5-14-11/h2-3,7-9H,4-6H2,1H3/t7-,8-,9+,11-/m0/s1
InChIKeyFUMUKAGVPQHKIQ-CKEKPRIKSA-N
MW194.23 g/mol
LogP1.14
Rot. Bonds1

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

(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (PubChem CID 177450570) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.

Molecular Properties

Compound Name(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
PubChem CID177450570
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
SMILESCO[C@]12OCC[C@H]3C[C@H](C=C[C@H]31)C2=O
InChIInChI=1S/C11H14O3/c1-13-11-9-3-2-8(10(11)12)6-7(9)4-5-14-11/h2-3,7-9H,4-6H2,1H3/t7-,8-,9+,11-/m0/s1
InChIKeyFUMUKAGVPQHKIQ-CKEKPRIKSA-N
XLogP1.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,3R,7S,8R)-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10910748
(1S,3R,7S,8R)-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11020091
(1S,3R,7S,8R)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11095502
(3-Methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl)boronic acid
CID 172742581
(1R,3R,7R,8R)-1,3-dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10657555
[(1S,3R,7S,8R)-3-methoxy-10-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10858398
(1S,3R,7S,8S)-9-bromo-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 10901756
[(1S,3R,7S,8R)-3-methoxy-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10944889
[(1S,3R,7S,8R)-3-methoxy-1-methyl-2-oxo-4-oxatricyclo[5.3.1.03,8]undec-9-en-9-yl] acetate
CID 10999976
(1S,3R,7S,8S)-9-bromo-3-methoxy-1-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11011617
(1S,3R,7S,8S)-9-bromo-3-methoxy-10-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 11140720
1,3-Dimethoxy-9-methyl-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one
CID 85222275

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The IUPAC name of (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one (CID 177450570) is (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one.
What is the SMILES notation for (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The canonical SMILES for (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is CO[C@]12OCC[C@H]3C[C@H](C=C[C@H]31)C2=O.
What is the InChIKey of (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
The InChIKey is FUMUKAGVPQHKIQ-CKEKPRIKSA-N. The full InChI is InChI=1S/C11H14O3/c1-13-11-9-3-2-8(10(11)12)6-7(9)4-5-14-11/h2-3,7-9H,4-6H2,1H3/t7-,8-,9+,11-/m0/s1.
What are the key properties of (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one?
(1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one has a molecular weight of 194.23 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7R,8S)-3-methoxy-4-oxatricyclo[5.3.1.03,8]undec-9-en-2-one is sourced from PubChem (CID 177450570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).