4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione

C17H22O2 — CID 23550710

IUPAC4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
SMILESCC1C(C)C2CC1C1C3CC(C4C(=O)CC(=O)C34)C21
InChIInChI=1S/C17H22O2/c1-6-7(2)9-3-8(6)14-10-4-11(15(9)14)17-13(19)5-12(18)16(10)17/h6-11,14-17H,3-5H2,1-2H3
InChIKeyDMQFCEUIHHMCEJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.56
Rot. Bonds

About 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione

4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione (PubChem CID 23550710) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione.

Molecular Properties

Compound Name4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
PubChem CID23550710
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
SMILESCC1C(C)C2CC1C1C3CC(C4C(=O)CC(=O)C34)C21
InChIInChI=1S/C17H22O2/c1-6-7(2)9-3-8(6)14-10-4-11(15(9)14)17-13(19)5-12(18)16(10)17/h6-11,14-17H,3-5H2,1-2H3
InChIKeyDMQFCEUIHHMCEJ-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione;8,9-dimethyltricyclo[5.2.1.02,6]decane-3,5-dione
CID 160529368
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 20720524
4,5,11,12-tetramethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadecane
CID 23600006
4,5,12,12-tetramethyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 20762822
4,5-dimethyl-11-oxapentacyclo[6.6.1.13,6.02,7.09,14]hexadecan-12-one
CID 21049847
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
(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
5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 146326876
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
tricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 141160354
(2R,3S,4R)-2,3,5-trimethylbicyclo[2.1.1]hexane
CID 163604694

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The IUPAC name of 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione (CID 23550710) is 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione.
What is the SMILES notation for 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The canonical SMILES for 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione is CC1C(C)C2CC1C1C3CC(C4C(=O)CC(=O)C34)C21.
What is the InChIKey of 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
The InChIKey is DMQFCEUIHHMCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-6-7(2)9-3-8(6)14-10-4-11(15(9)14)17-13(19)5-12(18)16(10)17/h6-11,14-17H,3-5H2,1-2H3.
What are the key properties of 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione?
4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione has a molecular weight of 258.36 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione is sourced from PubChem (CID 23550710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).