4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one

C11H16O2 — CID 123391718

IUPAC4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
SMILESCC12CCC3COC(=O)C(CC1)C32
InChIInChI=1S/C11H16O2/c1-11-4-2-7-6-13-10(12)8(3-5-11)9(7)11/h7-9H,2-6H2,1H3
InChIKeyKRNLTJZCZYWBRW-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.99
Rot. Bonds

About 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one

4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one (PubChem CID 123391718) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one.

Molecular Properties

Compound Name4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
PubChem CID123391718
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
SMILESCC12CCC3COC(=O)C(CC1)C32
InChIInChI=1S/C11H16O2/c1-11-4-2-7-6-13-10(12)8(3-5-11)9(7)11/h7-9H,2-6H2,1H3
InChIKeyKRNLTJZCZYWBRW-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dihydronepetalactone
CID 519465
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
Iridomyrmecin
CID 442427
Isoiridomyrmecin
CID 120743
Iridomirmecina
CID 95453
Isodihydronepetalactone
CID 6432179
Boschnialactone
CID 442420
(4aR,7S,7aR)-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 10855684
rel-(4R,4aS,7S,7aR)-Hexahydro-4,7-dimethylcyclopenta[c]pyran-3(1H)-one
CID 10899082
rel-(4R,4aS,7R,7aS)-Hexahydro-4,7-dimethylcyclopenta(c)pyran-1(3H)-one
CID 11019261

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
The IUPAC name of 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one (CID 123391718) is 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one.
What is the SMILES notation for 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
The canonical SMILES for 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one is CC12CCC3COC(=O)C(CC1)C32.
What is the InChIKey of 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
The InChIKey is KRNLTJZCZYWBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11-4-2-7-6-13-10(12)8(3-5-11)9(7)11/h7-9H,2-6H2,1H3.
What are the key properties of 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one has a molecular weight of 180.25 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one is sourced from PubChem (CID 123391718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).