(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

C11H14O2 — CID 14668676

IUPAC(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESCC1=C[C@H]2CC(=O)[C@@H]3CCC[C@@]13O2
InChIInChI=1S/C11H14O2/c1-7-5-8-6-10(12)9-3-2-4-11(7,9)13-8/h5,8-9H,2-4,6H2,1H3/t8-,9-,11+/m0/s1
InChIKeyVIHBCXNPIWELEG-ATZCPNFKSA-N
MW178.23 g/mol
LogP1.84
Rot. Bonds

About (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (PubChem CID 14668676) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
PubChem CID14668676
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESCC1=C[C@H]2CC(=O)[C@@H]3CCC[C@@]13O2
InChIInChI=1S/C11H14O2/c1-7-5-8-6-10(12)9-3-2-4-11(7,9)13-8/h5,8-9H,2-4,6H2,1H3/t8-,9-,11+/m0/s1
InChIKeyVIHBCXNPIWELEG-ATZCPNFKSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,5S)-5-methyl-8-oxabicyclo[3.2.1]octan-6-one
CID 134872680
(1S,2R,5R,6R)-2,3-dimethyl-12-oxatricyclo[4.4.1.12,5]dodec-3-en-11-one
CID 44518700
1-but-3-enyl-7-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85255582
2,6-dimethyl-1-oxaspiro[4.5]decan-4-one
CID 24974113
dimethyl 7-oxo-11-oxatricyclo[6.2.1.01,5]undec-9-ene-9,10-dicarboxylate
CID 14225572
(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene
CID 22829453
17-hydroxy-15-methyl-6-azatetracyclo[8.7.0.01,13.06,17]heptadecan-11-one
CID 163056711
(1S,4R)-1-methyl-7-oxabicyclo[2.2.1]heptan-2-one
CID 11423597
(3aS,7aS)-7a-methyl-6-(2-methylcyclopenten-1-yl)-2,3,3a,7-tetrahydro-1H-inden-4-one
CID 10955384
1,4,7-trimethylbicyclo[3.2.1]oct-6-en-8-one
CID 121221889
(1S,4R,6R,7S,8S,13R)-6-(4-methylphenoxy)-5,12-dioxatetracyclo[5.4.2.01,8.04,13]tridecan-2-one
CID 139185308
(1R,2S,4S,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
CID 56978869

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The IUPAC name of (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (CID 14668676) is (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.
What is the SMILES notation for (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The canonical SMILES for (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is CC1=C[C@H]2CC(=O)[C@@H]3CCC[C@@]13O2.
What is the InChIKey of (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The InChIKey is VIHBCXNPIWELEG-ATZCPNFKSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-5-8-6-10(12)9-3-2-4-11(7,9)13-8/h5,8-9H,2-4,6H2,1H3/t8-,9-,11+/m0/s1.
What are the key properties of (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one has a molecular weight of 178.23 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is sourced from PubChem (CID 14668676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).