(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one

C9H12O4 — CID 101449084

IUPAC(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESC[C@H]1C[C@@]2(OO)C=CC(=O)C[C@H]2O1
InChIInChI=1S/C9H12O4/c1-6-5-9(13-11)3-2-7(10)4-8(9)12-6/h2-3,6,8,11H,4-5H2,1H3/t6-,8+,9-/m0/s1
InChIKeyLQPXFVLSFAASHO-ZQARSLAVSA-N
MW184.19 g/mol
LogP0.92
Rot. Bonds1

About (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one

(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one (PubChem CID 101449084) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
PubChem CID101449084
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESC[C@H]1C[C@@]2(OO)C=CC(=O)C[C@H]2O1
InChIInChI=1S/C9H12O4/c1-6-5-9(13-11)3-2-7(10)4-8(9)12-6/h2-3,6,8,11H,4-5H2,1H3/t6-,8+,9-/m0/s1
InChIKeyLQPXFVLSFAASHO-ZQARSLAVSA-N
XLogP0.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.92
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'}

Analyze (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one with MolForge

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Launch Full Analysis

Related Compounds

Halleridone
CID 10374646
6(2H)-Benzofuranone, 3,3a,7,7a-tetrahydro-3a-hydroxy-
CID 146831
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] acetate
CID 44567067
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] butanoate
CID 44567068
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] hexanoate
CID 44567069
[(3aR,7aR)-6-oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl] octanoate
CID 44567073
1-Oxo-4-hydroxy-2-en-4-ethylcyclohexa-5,8-olide
CID 85844078
Rengyolone
CID 10725564
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) hexanoate
CID 14237483
(3aR,7aS)-3a-hydroxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 138113864
(6-Oxo-2,3,7,7a-tetrahydro-1-benzofuran-3a-yl) acetate
CID 14237481
(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
CID 46191819

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The IUPAC name of (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one (CID 101449084) is (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one.
What is the SMILES notation for (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The canonical SMILES for (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one is C[C@H]1C[C@@]2(OO)C=CC(=O)C[C@H]2O1.
What is the InChIKey of (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The InChIKey is LQPXFVLSFAASHO-ZQARSLAVSA-N. The full InChI is InChI=1S/C9H12O4/c1-6-5-9(13-11)3-2-7(10)4-8(9)12-6/h2-3,6,8,11H,4-5H2,1H3/t6-,8+,9-/m0/s1.
What are the key properties of (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
(2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one has a molecular weight of 184.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-3a-hydroperoxy-2-methyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one is sourced from PubChem (CID 101449084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).