3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one

C7H10O5 — CID 11819502

IUPAC3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(O)C1(O)C(O)C(=O)C2OC21
InChIInChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3
InChIKeyYKKGNOGHAJQEDF-UHFFFAOYSA-N
MW174.15 g/mol
LogP-2.19
Rot. Bonds1

About 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one

3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 11819502) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID11819502
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(O)C1(O)C(O)C(=O)C2OC21
InChIInChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3
InChIKeyYKKGNOGHAJQEDF-UHFFFAOYSA-N
XLogP-2.19
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-2.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one (CID 11819502) is 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one is CC(O)C1(O)C(O)C(=O)C2OC21.
What is the InChIKey of 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is YKKGNOGHAJQEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-2(8)7(11)5(10)3(9)4-6(7)12-4/h2,4-6,8,10-11H,1H3.
What are the key properties of 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one?
3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 174.15 g/mol, XLogP of -2.19, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(1-hydroxyethyl)-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11819502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).