pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione

C12H12O2 — CID 14639363

IUPACpentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
SMILESO=C1CC2C3CC4C2C(=O)C2C1C3C42
InChIInChI=1S/C12H12O2/c13-6-2-4-3-1-5-7(4)12(14)11-9(5)8(3)10(6)11/h3-5,7-11H,1-2H2
InChIKeyWHQMJAPMRAQQEW-UHFFFAOYSA-N
MW188.23 g/mol
LogP0.90
Rot. Bonds

About pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione

pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione (PubChem CID 14639363) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione.

Molecular Properties

Compound Namepentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
PubChem CID14639363
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Namepentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
SMILESO=C1CC2C3CC4C2C(=O)C2C1C3C42
InChIInChI=1S/C12H12O2/c13-6-2-4-3-1-5-7(4)12(14)11-9(5)8(3)10(6)11/h3-5,7-11H,1-2H2
InChIKeyWHQMJAPMRAQQEW-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,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
(1R,4S,5R,7S,8S,13S,14R,16S)-heptacyclo[7.7.0.02,13.03,8.04,12.05,7.014,16]hexadecane-10,11-dione
CID 100896530
(3R,7S)-tetracyclo[3.3.1.02,8.03,7]nonan-9-one
CID 100970015
4-prop-2-enyltetracyclo[6.3.0.02,6.05,9]undecane-3,11-dione
CID 85157533
(1S,2R,3S,5R,6S,7R,8S,9S,10R)-7-iodopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 129463355
(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845185
(1R,2R,3S,5S,6R,9S,10R,13S,14R,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033385
(1R,2R,3S,5S,6R,9S,10R,13S,14S,15S)-hexacyclo[7.5.1.02,5.03,13.06,15.010,14]pentadec-11-ene-4,8-dione
CID 125033386
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524
6-hydroxytricyclo[3.2.1.02,7]octan-3-one
CID 72951771
(1R,2S,3S,5R,6R,7S,9S,10S)-8-thiapentacyclo[5.4.0.02,6.03,10.05,9]undecan-11-one
CID 124785133

Frequently Asked Questions

What is the IUPAC name of pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione?
The IUPAC name of pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione (CID 14639363) is pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione.
What is the SMILES notation for pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione?
The canonical SMILES for pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione is O=C1CC2C3CC4C2C(=O)C2C1C3C42.
What is the InChIKey of pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione?
The InChIKey is WHQMJAPMRAQQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c13-6-2-4-3-1-5-7(4)12(14)11-9(5)8(3)10(6)11/h3-5,7-11H,1-2H2.
What are the key properties of pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione?
pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-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 pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione is sourced from PubChem (CID 14639363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).