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

C29H38O4 — CID 160529368

IUPAC4,5-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
SMILESCC1C(C)C2CC1C1C(=O)CC(=O)C21.CC1C(C)C2CC1C1C3CC(C4C(=O)CC(=O)C34)C21
InChIInChI=1S/C17H22O2.C12H16O2/c1-6-7(2)9-3-8(6)14-10-4-11(15(9)14)17-13(19)5-12(18)16(10)17;1-5-6(2)8-3-7(5)11-9(13)4-10(14)12(8)11/h6-11,14-17H,3-5H2,1-2H3;5-8,11-12H,3-4H2,1-2H3
InChIKeyQVIGOHYAJLYCGO-UHFFFAOYSA-N
MW450.62 g/mol
LogP4.25
Rot. Bonds

About 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

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 (PubChem CID 160529368) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5-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
PubChem CID160529368
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name4,5-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
SMILESCC1C(C)C2CC1C1C(=O)CC(=O)C21.CC1C(C)C2CC1C1C3CC(C4C(=O)CC(=O)C34)C21
InChIInChI=1S/C17H22O2.C12H16O2/c1-6-7(2)9-3-8(6)14-10-4-11(15(9)14)17-13(19)5-12(18)16(10)17;1-5-6(2)8-3-7(5)11-9(13)4-10(14)12(8)11/h6-11,14-17H,3-5H2,1-2H3;5-8,11-12H,3-4H2,1-2H3
InChIKeyQVIGOHYAJLYCGO-UHFFFAOYSA-N
XLogP4.25
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;8,9-dimethyltricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

4,5-dimethylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 23550710
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
8-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21356932
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
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
5-methyl-4-sulfanyl-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one
CID 146326876
tricyclo[5.3.1.02,6]undecane-3,5,8,10-tetrone
CID 141160354

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;8,9-dimethyltricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(C)C2CC1C1C(=O)CC(=O)C21.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;8,9-dimethyltricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is QVIGOHYAJLYCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2.C12H16O2/c1-6-7(2)9-3-8(6)14-10-4-11(15(9)14)17-13(19)5-12(18)16(10)17;1-5-6(2)8-3-7(5)11-9(13)4-10(14)12(8)11/h6-11,14-17H,3-5H2,1-2H3;5-8,11-12H,3-4H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 450.62 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 4 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;8,9-dimethyltricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 160529368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).