(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

C8H10O2 — CID 11205783

IUPAC(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCC=C[C@@H]2O1
InChIInChI=1S/C8H10O2/c9-8-5-6-3-1-2-4-7(6)10-8/h2,4,6-7H,1,3,5H2/t6-,7-/m0/s1
InChIKeyOXTLVJJVUCKKTN-BQBZGAKWSA-N
MW138.17 g/mol
LogP1.27
Rot. Bonds

About (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one

(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 11205783) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
PubChem CID11205783
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
SMILESO=C1C[C@@H]2CCC=C[C@@H]2O1
InChIInChI=1S/C8H10O2/c9-8-5-6-3-1-2-4-7(6)10-8/h2,4,6-7H,1,3,5H2/t6-,7-/m0/s1
InChIKeyOXTLVJJVUCKKTN-BQBZGAKWSA-N
XLogP1.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one (CID 11205783) is (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is O=C1C[C@@H]2CCC=C[C@@H]2O1.
What is the InChIKey of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is OXTLVJJVUCKKTN-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H10O2/c9-8-5-6-3-1-2-4-7(6)10-8/h2,4,6-7H,1,3,5H2/t6-,7-/m0/s1.
What are the key properties of (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one?
(3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 138.17 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 11205783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).