(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one

C11H16O4 — CID 5319335

IUPAC(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)[C@H](O)C=C[C@@]2(CO)OC(=O)C[C@@H]12
InChIInChI=1S/C11H16O4/c1-10(2)7-5-9(14)15-11(7,6-12)4-3-8(10)13/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,11-/m0/s1
InChIKeyLXPGLWRCFAPCPH-RNSXUZJQSA-N
MW212.24 g/mol
LogP0.24
Rot. Bonds1

About (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one

(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one (PubChem CID 5319335) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
PubChem CID5319335
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one
SMILESCC1(C)[C@H](O)C=C[C@@]2(CO)OC(=O)C[C@@H]12
InChIInChI=1S/C11H16O4/c1-10(2)7-5-9(14)15-11(7,6-12)4-3-8(10)13/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,11-/m0/s1
InChIKeyLXPGLWRCFAPCPH-RNSXUZJQSA-N
XLogP0.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.24
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 (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The IUPAC name of (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one (CID 5319335) is (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one is CC1(C)[C@H](O)C=C[C@@]2(CO)OC(=O)C[C@@H]12.
What is the InChIKey of (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
The InChIKey is LXPGLWRCFAPCPH-RNSXUZJQSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2)7-5-9(14)15-11(7,6-12)4-3-8(10)13/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,11-/m0/s1.
What are the key properties of (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one?
(3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one has a molecular weight of 212.24 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-5-hydroxy-7a-(hydroxymethyl)-4,4-dimethyl-3a,5-dihydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 5319335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).