(3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

C8H8O3 — CID 9496807

IUPAC(3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=CC[C@H]12
InChIInChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1
InChIKeyKMOUUZVZFBCRAM-WDSKDSINSA-N
MW152.15 g/mol
LogP0.65
Rot. Bonds

About (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione

(3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (PubChem CID 9496807) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
PubChem CID9496807
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name(3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)[C@H]2CC=CC[C@H]12
InChIInChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1
InChIKeyKMOUUZVZFBCRAM-WDSKDSINSA-N
XLogP0.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione (CID 9496807) is (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is O=C1OC(=O)[C@H]2CC=CC[C@H]12.
What is the InChIKey of (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
The InChIKey is KMOUUZVZFBCRAM-WDSKDSINSA-N. The full InChI is InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-2,5-6H,3-4H2/t5-,6-/m0/s1.
What are the key properties of (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione?
(3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione has a molecular weight of 152.15 g/mol, XLogP of 0.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 9496807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).