3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran

C15H20O3 — CID 163109459

IUPAC3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
SMILESCc1ccc2c(c1)OC1(C)C(C)(OO)CCC21C
InChIInChI=1S/C15H20O3/c1-10-5-6-11-12(9-10)17-15(4)13(11,2)7-8-14(15,3)18-16/h5-6,9,16H,7-8H2,1-4H3
InChIKeyHTZBFNSEJSHFNI-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.45
Rot. Bonds1

About 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran

3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran (PubChem CID 163109459) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran.

Molecular Properties

Compound Name3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
PubChem CID163109459
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
SMILESCc1ccc2c(c1)OC1(C)C(C)(OO)CCC21C
InChIInChI=1S/C15H20O3/c1-10-5-6-11-12(9-10)17-15(4)13(11,2)7-8-14(15,3)18-16/h5-6,9,16H,7-8H2,1-4H3
InChIKeyHTZBFNSEJSHFNI-UHFFFAOYSA-N
XLogP3.45
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran 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

(3S,3aR,8bS)-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran-3-ol
CID 10331512
(3R,3aR,8bS)-7-bromo-3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran
CID 86302421
(2aS,8R,8aS)-2a,5,8-trimethyl-2,8a-dihydro-1H-cyclobuta[b]chromen-8-ol
CID 11096080
(2aR,7bS)-2a,5,7b-trimethyl-1H-cyclobuta[b][1]benzofuran-2-one
CID 11019939
(10S)-1,5,9-trimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 138975500
4,7-dimethylspiro[3H-chromene-2,1'-cyclopentane]-4-amine
CID 82194464
(1R,9R,12S)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12,2'-oxirane]
CID 11117452
1-[1-(2-methoxy-5-methylphenyl)cyclopropyl]ethanol
CID 83687634
4,4-difluoro-7-methyl-2,3-dihydrochromene
CID 84718817
2,2,6-trimethylchromen-3-ol
CID 70365956
5-(2-hydroxy-4-methylphenyl)-5-methyloxolan-2-one
CID 163063625
2-(2,4-dimethylphenyl)-2,4-bis(ethenyl)-4,7-dimethyl-3H-chromene
CID 158010742

Frequently Asked Questions

What is the IUPAC name of 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
The IUPAC name of 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran (CID 163109459) is 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran.
What is the SMILES notation for 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
The canonical SMILES for 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran is Cc1ccc2c(c1)OC1(C)C(C)(OO)CCC21C.
What is the InChIKey of 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
The InChIKey is HTZBFNSEJSHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-5-6-11-12(9-10)17-15(4)13(11,2)7-8-14(15,3)18-16/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran?
3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran has a molecular weight of 248.32 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroperoxy-3,3a,6,8b-tetramethyl-1,2-dihydrocyclopenta[b][1]benzofuran is sourced from PubChem (CID 163109459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).