(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

C8H10O4 — CID 46191819

IUPAC(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESO=C1C=C[C@@]2(OO)CCO[C@H]2C1
InChIInChI=1S/C8H10O4/c9-6-1-2-8(12-10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1
InChIKeyMNLQRMWCOGLLQV-JGVFFNPUSA-N
MW170.16 g/mol
LogP0.53
Rot. Bonds1

About (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one

(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (PubChem CID 46191819) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
PubChem CID46191819
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one
SMILESO=C1C=C[C@@]2(OO)CCO[C@H]2C1
InChIInChI=1S/C8H10O4/c9-6-1-2-8(12-10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1
InChIKeyMNLQRMWCOGLLQV-JGVFFNPUSA-N
XLogP0.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.53
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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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The IUPAC name of (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one (CID 46191819) is (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one.
What is the SMILES notation for (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The canonical SMILES for (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is O=C1C=C[C@@]2(OO)CCO[C@H]2C1.
What is the InChIKey of (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
The InChIKey is MNLQRMWCOGLLQV-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H10O4/c9-6-1-2-8(12-10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2/t7-,8+/m0/s1.
What are the key properties of (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one?
(3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one has a molecular weight of 170.16 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-hydroperoxy-2,3,7,7a-tetrahydro-1-benzofuran-6-one is sourced from PubChem (CID 46191819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).