(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one

C15H14O4 — CID 162952222

IUPAC(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
SMILESCc1cccc2c1[C@@](C)(OO)c1c(C)coc1C2=O
InChIInChI=1S/C15H14O4/c1-8-5-4-6-10-11(8)15(3,19-17)12-9(2)7-18-14(12)13(10)16/h4-7,17H,1-3H3/t15-/m1/s1
InChIKeyWJJDWAGMRXHMKI-OAHLLOKOSA-N
MW258.27 g/mol
LogP3.19
Rot. Bonds1

About (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one

(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one (PubChem CID 162952222) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
PubChem CID162952222
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
SMILESCc1cccc2c1[C@@](C)(OO)c1c(C)coc1C2=O
InChIInChI=1S/C15H14O4/c1-8-5-4-6-10-11(8)15(3,19-17)12-9(2)7-18-14(12)13(10)16/h4-7,17H,1-3H3/t15-/m1/s1
InChIKeyWJJDWAGMRXHMKI-OAHLLOKOSA-N
XLogP3.19
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one
CID 162952223
5-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carbaldehyde
CID 86149483
(1R)-1-methyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,9(16),11,14-hexaene-8,13-dione
CID 102432288
3-ethenyl-4,4-dimethylbenzo[f][1]benzofuran-9-one
CID 102019366
[(3S)-3-hydroperoxy-2,3-dimethyl-4-oxonaphthalen-1-yl] acetate
CID 95240377
1-hydroxy-5-methylanthracene-9,10-dione
CID 10490094
3,3,4-trimethyl-2H-inden-1-one
CID 22924740
2-hydroxy-5-methylfluoren-9-one
CID 82579449
10,10-bis(2-hydroxy-3-methylphenyl)anthracen-9-one
CID 139722204
2-(1-hydroxy-5-methylnaphthalen-2-yl)-4-methylfuran-3-carboxylic acid
CID 91139574
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 5318349
5,8-dihydroxy-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2,4,6,8,10,13(20),15-heptaene-12,17-dione
CID 14215812

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one?
The IUPAC name of (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one (CID 162952222) is (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one.
What is the SMILES notation for (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one?
The canonical SMILES for (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one is Cc1cccc2c1[C@@](C)(OO)c1c(C)coc1C2=O.
What is the InChIKey of (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one?
The InChIKey is WJJDWAGMRXHMKI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H14O4/c1-8-5-4-6-10-11(8)15(3,19-17)12-9(2)7-18-14(12)13(10)16/h4-7,17H,1-3H3/t15-/m1/s1.
What are the key properties of (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one?
(4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one has a molecular weight of 258.27 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroperoxy-3,4,5-trimethylbenzo[f][1]benzofuran-9-one is sourced from PubChem (CID 162952222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).