1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one

C7H10O5 — CID 163419699

IUPAC1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one
SMILESO=C1COC(CO)C2(O)C(O)C12
InChIInChI=1S/C7H10O5/c8-1-4-7(11)5(6(7)10)3(9)2-12-4/h4-6,8,10-11H,1-2H2
InChIKeyAHJYJBRXAWQQIU-UHFFFAOYSA-N
MW174.15 g/mol
LogP-2.33
Rot. Bonds1

About 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one

1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one (PubChem CID 163419699) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one.

Molecular Properties

Compound Name1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one
PubChem CID163419699
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one
SMILESO=C1COC(CO)C2(O)C(O)C12
InChIInChI=1S/C7H10O5/c8-1-4-7(11)5(6(7)10)3(9)2-12-4/h4-6,8,10-11H,1-2H2
InChIKeyAHJYJBRXAWQQIU-UHFFFAOYSA-N
XLogP-2.33
TPSA86.99 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 ≤ 5-2.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one?
The IUPAC name of 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one (CID 163419699) is 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one.
What is the SMILES notation for 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one?
The canonical SMILES for 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one is O=C1COC(CO)C2(O)C(O)C12.
What is the InChIKey of 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one?
The InChIKey is AHJYJBRXAWQQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c8-1-4-7(11)5(6(7)10)3(9)2-12-4/h4-6,8,10-11H,1-2H2.
What are the key properties of 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one?
1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one has a molecular weight of 174.15 g/mol, XLogP of -2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxy-2-(hydroxymethyl)-3-oxabicyclo[4.1.0]heptan-5-one is sourced from PubChem (CID 163419699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).