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

C8H10O4 — CID 102096343

IUPAC(3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](O)[C@@H]2C[C@@H](O)C=C[C@H]12
InChIInChI=1S/C8H10O4/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-2,4-6,8-9,11H,3H2/t4-,5-,6+,8+/m0/s1
InChIKeyKQCYSRNMKUNPHP-LZCNBPATSA-N
MW170.16 g/mol
LogP-0.59
Rot. Bonds

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

(3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 102096343) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID102096343
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@@H](O)[C@@H]2C[C@@H](O)C=C[C@H]12
InChIInChI=1S/C8H10O4/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-2,4-6,8-9,11H,3H2/t4-,5-,6+,8+/m0/s1
InChIKeyKQCYSRNMKUNPHP-LZCNBPATSA-N
XLogP-0.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one (CID 102096343) is (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one is O=C1O[C@@H](O)[C@@H]2C[C@@H](O)C=C[C@H]12.
What is the InChIKey of (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is KQCYSRNMKUNPHP-LZCNBPATSA-N. The full InChI is InChI=1S/C8H10O4/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-2,4-6,8-9,11H,3H2/t4-,5-,6+,8+/m0/s1.
What are the key properties of (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one?
(3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 170.16 g/mol, XLogP of -0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 102096343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).