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

C12H18O2 — CID 91408701

IUPAC4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
SMILESCC12CCC3COC(=O)C(CC1)C32C
InChIInChI=1S/C12H18O2/c1-11-5-3-8-7-14-10(13)9(4-6-11)12(8,11)2/h8-9H,3-7H2,1-2H3
InChIKeyLIMURZNQHNSXED-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.38
Rot. Bonds

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

4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one (PubChem CID 91408701) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one.

Molecular Properties

Compound Name4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
PubChem CID91408701
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one
SMILESCC12CCC3COC(=O)C(CC1)C32C
InChIInChI=1S/C12H18O2/c1-11-5-3-8-7-14-10(13)9(4-6-11)12(8,11)2/h8-9H,3-7H2,1-2H3
InChIKeyLIMURZNQHNSXED-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one with MolForge

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Launch Full Analysis

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 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
The IUPAC name of 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one (CID 91408701) is 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one.
What is the SMILES notation for 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
The canonical SMILES for 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one is CC12CCC3COC(=O)C(CC1)C32C.
What is the InChIKey of 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
The InChIKey is LIMURZNQHNSXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-11-5-3-8-7-14-10(13)9(4-6-11)12(8,11)2/h8-9H,3-7H2,1-2H3.
What are the key properties of 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one?
4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one has a molecular weight of 194.27 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-9-oxatricyclo[5.3.1.04,11]undecan-8-one is sourced from PubChem (CID 91408701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).