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

C10H14O3 — CID 130903166

IUPAC(3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=C[C@H](CO)[C@@H]2COC(=O)[C@H]21
InChIInChI=1S/C10H14O3/c1-6-2-3-7(4-11)8-5-13-10(12)9(6)8/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyHECKBKQNCDWYHU-HXFLIBJXSA-N
MW182.22 g/mol
LogP0.59
Rot. Bonds1

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

(3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 130903166) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID130903166
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESC[C@@H]1C=C[C@H](CO)[C@@H]2COC(=O)[C@H]21
InChIInChI=1S/C10H14O3/c1-6-2-3-7(4-11)8-5-13-10(12)9(6)8/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1
InChIKeyHECKBKQNCDWYHU-HXFLIBJXSA-N
XLogP0.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.59
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 (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 130903166) is (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is C[C@@H]1C=C[C@H](CO)[C@@H]2COC(=O)[C@H]21.
What is the InChIKey of (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is HECKBKQNCDWYHU-HXFLIBJXSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-2-3-7(4-11)8-5-13-10(12)9(6)8/h2-3,6-9,11H,4-5H2,1H3/t6-,7-,8+,9+/m1/s1.
What are the key properties of (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
(3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 182.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aS)-4-(hydroxymethyl)-7-methyl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 130903166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).