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

C9H12O3 — CID 14026994

IUPAC(3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](CO)[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C9H12O3/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-2,6-8,10H,3-5H2/t6-,7+,8+/m0/s1
InChIKeyYIDWWXHEGSTYKG-XLPZGREQSA-N
MW168.19 g/mol
LogP0.49
Rot. Bonds1

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

(3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 14026994) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID14026994
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](CO)[C@H]2CC=CC[C@@H]12
InChIInChI=1S/C9H12O3/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-2,6-8,10H,3-5H2/t6-,7+,8+/m0/s1
InChIKeyYIDWWXHEGSTYKG-XLPZGREQSA-N
XLogP0.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 14026994) is (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is O=C1O[C@H](CO)[C@H]2CC=CC[C@@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is YIDWWXHEGSTYKG-XLPZGREQSA-N. The full InChI is InChI=1S/C9H12O3/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-2,6-8,10H,3-5H2/t6-,7+,8+/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 168.19 g/mol, XLogP of 0.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(hydroxymethyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 14026994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).