9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione

C20H28O3 — CID 123224023

IUPAC9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione
SMILESCOC12CCCC(C)C3CC(=O)C45CCC(CC4=O)CC5C31C2
InChIInChI=1S/C20H28O3/c1-12-4-3-6-18(23-2)11-20(18)14(12)10-17(22)19-7-5-13(8-15(19)20)9-16(19)21/h12-15H,3-11H2,1-2H3
InChIKeySHBCTKFUYOCEPO-UHFFFAOYSA-N
MW316.44 g/mol
LogP3.55
Rot. Bonds1

About 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione

9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione (PubChem CID 123224023) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione.

Molecular Properties

Compound Name9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione
PubChem CID123224023
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione
SMILESCOC12CCCC(C)C3CC(=O)C45CCC(CC4=O)CC5C31C2
InChIInChI=1S/C20H28O3/c1-12-4-3-6-18(23-2)11-20(18)14(12)10-17(22)19-7-5-13(8-15(19)20)9-16(19)21/h12-15H,3-11H2,1-2H3
InChIKeySHBCTKFUYOCEPO-UHFFFAOYSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione with MolForge

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Related Compounds

1-methoxy-5-methylbicyclo[4.1.0]heptan-2-one
CID 130037006
(1S,5R,6S,8R)-5-hydroxytricyclo[6.2.2.01,6]dodecan-10-one
CID 101488524
(1R,4S,6S)-6-hydroxy-1-methylbicyclo[2.2.2]octan-2-one
CID 11789422
trans-(1R,2R)-1-(1-methoxycyclopropyl)-2-methylcyclohexane
CID 12564478
[(1S,2S,4R)-1-methyl-6-oxo-2-bicyclo[2.2.2]octanyl] acetate
CID 11298521
(7R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 154825461
(1S,5S,7R)-1-hydroxy-7-methoxybicyclo[3.2.0]heptan-6-one
CID 178195285
(1R,5R,7S)-1-hydroxy-7-methoxybicyclo[3.2.0]heptan-6-one
CID 130754981
1-[1-(bromomethyl)cyclopropyl]-2-methylcyclohexane
CID 165443124
(1R,6S)-6-methoxybicyclo[4.2.0]octan-7-one
CID 131856385
5-ethenyl-2-methylbicyclo[3.2.0]heptan-6-one
CID 14062851
1-methoxy-1-(1-methoxycyclohexyl)cyclohexane
CID 90308314

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione?
The IUPAC name of 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione (CID 123224023) is 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione.
What is the SMILES notation for 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione?
The canonical SMILES for 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione is COC12CCCC(C)C3CC(=O)C45CCC(CC4=O)CC5C31C2.
What is the InChIKey of 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione?
The InChIKey is SHBCTKFUYOCEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3/c1-12-4-3-6-18(23-2)11-20(18)14(12)10-17(22)19-7-5-13(8-15(19)20)9-16(19)21/h12-15H,3-11H2,1-2H3.
What are the key properties of 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione?
9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione has a molecular weight of 316.44 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-5-methylpentacyclo[12.2.2.01,12.04,11.09,11]octadecane-2,16-dione is sourced from PubChem (CID 123224023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).