(1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one

C9H12O4 — CID 101449085

IUPAC(1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
SMILESC[C@H]1C[C@@]2(O)[C@H](CC(=O)[C@@H]3O[C@@H]32)O1
InChIInChI=1S/C9H12O4/c1-4-3-9(11)6(12-4)2-5(10)7-8(9)13-7/h4,6-8,11H,2-3H2,1H3/t4-,6-,7-,8-,9+/m0/s1
InChIKeyBMKAWKLDJGDVJQ-OPZJRAHQSA-N
MW184.19 g/mol
LogP-0.36
Rot. Bonds

About (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one

(1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one (PubChem CID 101449085) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
PubChem CID101449085
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
SMILESC[C@H]1C[C@@]2(O)[C@H](CC(=O)[C@@H]3O[C@@H]32)O1
InChIInChI=1S/C9H12O4/c1-4-3-9(11)6(12-4)2-5(10)7-8(9)13-7/h4,6-8,11H,2-3H2,1H3/t4-,6-,7-,8-,9+/m0/s1
InChIKeyBMKAWKLDJGDVJQ-OPZJRAHQSA-N
XLogP-0.36
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
The IUPAC name of (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one (CID 101449085) is (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one.
What is the SMILES notation for (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
The canonical SMILES for (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one is C[C@H]1C[C@@]2(O)[C@H](CC(=O)[C@@H]3O[C@@H]32)O1.
What is the InChIKey of (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
The InChIKey is BMKAWKLDJGDVJQ-OPZJRAHQSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-3-9(11)6(12-4)2-5(10)7-8(9)13-7/h4,6-8,11H,2-3H2,1H3/t4-,6-,7-,8-,9+/m0/s1.
What are the key properties of (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one?
(1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one has a molecular weight of 184.19 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aS,5S,6aR,6bS)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one is sourced from PubChem (CID 101449085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).