4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one

C7H12O5 — CID 58948068

IUPAC4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
SMILESCC1C(=O)OC(CO)C(O)C1O
InChIInChI=1S/C7H12O5/c1-3-5(9)6(10)4(2-8)12-7(3)11/h3-6,8-10H,2H2,1H3
InChIKeyBMSPLXSJOGURAW-UHFFFAOYSA-N
MW176.17 g/mol
LogP-1.74
Rot. Bonds1

About 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one

4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one (PubChem CID 58948068) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one.

Molecular Properties

Compound Name4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
PubChem CID58948068
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one
SMILESCC1C(=O)OC(CO)C(O)C1O
InChIInChI=1S/C7H12O5/c1-3-5(9)6(10)4(2-8)12-7(3)11/h3-6,8-10H,2H2,1H3
InChIKeyBMSPLXSJOGURAW-UHFFFAOYSA-N
XLogP-1.74
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
The IUPAC name of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one (CID 58948068) is 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one.
What is the SMILES notation for 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
The canonical SMILES for 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one is CC1C(=O)OC(CO)C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
The InChIKey is BMSPLXSJOGURAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-3-5(9)6(10)4(2-8)12-7(3)11/h3-6,8-10H,2H2,1H3.
What are the key properties of 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one?
4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one has a molecular weight of 176.17 g/mol, XLogP of -1.74, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-one is sourced from PubChem (CID 58948068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).