1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone

C13H22O4 — CID 59942607

IUPAC1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone
SMILESCC1C(C)C2(C)C1CC(C)C2(OO)C(=O)CO
InChIInChI=1S/C13H22O4/c1-7-5-10-8(2)9(3)12(10,4)13(7,17-16)11(15)6-14/h7-10,14,16H,5-6H2,1-4H3
InChIKeyKQQVLBRSJXCOBK-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.72
Rot. Bonds3

About 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone

1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone (PubChem CID 59942607) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone.

Molecular Properties

Compound Name1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone
PubChem CID59942607
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone
SMILESCC1C(C)C2(C)C1CC(C)C2(OO)C(=O)CO
InChIInChI=1S/C13H22O4/c1-7-5-10-8(2)9(3)12(10,4)13(7,17-16)11(15)6-14/h7-10,14,16H,5-6H2,1-4H3
InChIKeyKQQVLBRSJXCOBK-UHFFFAOYSA-N
XLogP1.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone 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

[(5R,8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70540730
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 10152535
1,2,3,6-tetramethylbicyclo[2.2.0]hexane
CID 123570801
1,2,2,3,4,5,8-heptamethylbicyclo[4.2.0]octane
CID 123287392
[(5S,8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70502561
[(8S,9S,10R,13S,14S,17R)-7-bromo-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 70626588
[(9R,10S,11S,13S,16R,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] dihydrogen phosphate
CID 57210520
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-4,6,9-trifluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 70562311
[(5S,8S,9R,10S,11S,13S,14S,16S,17S)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-1,2,4,5,6,7,8,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 88714740
[(8S,9R,10S,11S,13S,14S,16S,17S)-4,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 70563125
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] methanesulfonate
CID 134498282
[(8S,9R,10S,13S,14S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 67924445

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone?
The IUPAC name of 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone (CID 59942607) is 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone.
What is the SMILES notation for 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone?
The canonical SMILES for 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone is CC1C(C)C2(C)C1CC(C)C2(OO)C(=O)CO.
What is the InChIKey of 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone?
The InChIKey is KQQVLBRSJXCOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-7-5-10-8(2)9(3)12(10,4)13(7,17-16)11(15)6-14/h7-10,14,16H,5-6H2,1-4H3.
What are the key properties of 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone?
1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone has a molecular weight of 242.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroperoxy-1,3,6,7-tetramethyl-2-bicyclo[3.2.0]heptanyl)-2-hydroxyethanone is sourced from PubChem (CID 59942607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).