3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

C12H12O2 — CID 13148319

IUPAC3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESCC12CC3C4C(=O)C5C(C(=O)C41)C2C35
InChIInChI=1S/C12H12O2/c1-12-2-3-4-6-7(8(4)12)11(14)9(12)5(3)10(6)13/h3-9H,2H2,1H3
InChIKeyLEGGJDLJRSHGBY-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.90
Rot. Bonds

About 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (PubChem CID 13148319) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.

Molecular Properties

Compound Name3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
PubChem CID13148319
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESCC12CC3C4C(=O)C5C(C(=O)C41)C2C35
InChIInChI=1S/C12H12O2/c1-12-2-3-4-6-7(8(4)12)11(14)9(12)5(3)10(6)13/h3-9H,2H2,1H3
InChIKeyLEGGJDLJRSHGBY-UHFFFAOYSA-N
XLogP0.90
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,3R,5S,6S,7S,8R)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 146031405
(1R,2R,3R,5R,6S,7R,8R,9R,10S)-7-bromo-6-methylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845168
(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
CID 24939735
(1S,7S,8S,9S)-9-hydroxy-6,7,10,10-tetramethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 15433007
(1S,2S,3S,5R,6S,8R,9R,10S)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 98044415
(1R,2S,3S,5R,6S,8S,9R,10R)-6-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99769752
(1S,2S,3R,5S,7R,8R,9R)-4-methoxypentacyclo[5.3.0.02,5.03,9.04,8]decan-6-one
CID 130993218
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1R,4S,6R,9S,10S,12R,13S,15R)-5,5,16,16-tetramethoxyheptacyclo[7.6.1.02,8.03,7.04,13.06,12.010,15]hexadecane-11,14-dione
CID 10247945
(1S,2R,3R,8R,9S,10S)-6,6,8-trimethyltetracyclo[8.2.1.02,9.03,8]tridecan-4-one
CID 124935588
[(1R,2S,3S,6R,8S,10R,11S)-11-bromo-7-oxo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl] acetate
CID 146031613
[(1R,2R,3S,5R,6R,8R,9S,10R,11R,12R)-7-oxo-1-hexacyclo[6.5.0.02,6.03,11.05,10.09,12]tridecanyl] acetate
CID 10538254

Frequently Asked Questions

What is the IUPAC name of 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The IUPAC name of 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (CID 13148319) is 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.
What is the SMILES notation for 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The canonical SMILES for 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is CC12CC3C4C(=O)C5C(C(=O)C41)C2C35.
What is the InChIKey of 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The InChIKey is LEGGJDLJRSHGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-12-2-3-4-6-7(8(4)12)11(14)9(12)5(3)10(6)13/h3-9H,2H2,1H3.
What are the key properties of 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione has a molecular weight of 188.23 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is sourced from PubChem (CID 13148319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).