(1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one

C9H12O4 — CID 101449077

IUPAC(1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one
SMILESO=C1C[C@H]2OCCC[C@@]2(O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O4/c10-5-4-6-9(11,2-1-3-12-6)8-7(5)13-8/h6-8,11H,1-4H2/t6-,7-,8-,9+/m1/s1
InChIKeyJKKAHGVIJCEWCJ-BGZDPUMWSA-N
MW184.19 g/mol
LogP-0.36
Rot. Bonds

About (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one

(1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one (PubChem CID 101449077) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one.

Molecular Properties

Compound Name(1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one
PubChem CID101449077
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one
SMILESO=C1C[C@H]2OCCC[C@@]2(O)[C@@H]2O[C@H]12
InChIInChI=1S/C9H12O4/c10-5-4-6-9(11,2-1-3-12-6)8-7(5)13-8/h6-8,11H,1-4H2/t6-,7-,8-,9+/m1/s1
InChIKeyJKKAHGVIJCEWCJ-BGZDPUMWSA-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'}

Analyze (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1R,2R,3R,6S)-2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]acetate
CID 163038602
(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one
CID 135019954
(1aR,3aS,6aR,6bS)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
CID 44129991
methyl (1R,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 12186093
methyl (1R,4S,5S,6S)-6-deuterio-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 12186104
(1aS,3aR,6aS,6bR)-6a-hydroxy-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
CID 23730757
(1aS,3aR,5S,6aS,6bR)-6a-hydroxy-5-methyl-1a,3,3a,5,6,6b-hexahydrooxireno[2,3-e][1]benzofuran-2-one
CID 101449079
(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
Methyl 2-(2-hydroxy-3-methoxy-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl)acetate
CID 163038601

Frequently Asked Questions

What is the IUPAC name of (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one?
The IUPAC name of (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one (CID 101449077) is (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one.
What is the SMILES notation for (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one?
The canonical SMILES for (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one is O=C1C[C@H]2OCCC[C@@]2(O)[C@@H]2O[C@H]12.
What is the InChIKey of (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one?
The InChIKey is JKKAHGVIJCEWCJ-BGZDPUMWSA-N. The full InChI is InChI=1S/C9H12O4/c10-5-4-6-9(11,2-1-3-12-6)8-7(5)13-8/h6-8,11H,1-4H2/t6-,7-,8-,9+/m1/s1.
What are the key properties of (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one?
(1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-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 (1aS,3aR,7aS,7bR)-7a-hydroxy-3,3a,5,6,7,7b-hexahydro-1aH-oxireno[2,3-f]chromen-2-one is sourced from PubChem (CID 101449077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).