4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one

C7H10O5 — CID 21021682

IUPAC4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2
InChIKeyWQMTVIWUDHFWNR-UHFFFAOYSA-N
MW174.15 g/mol
LogP-2.43
Rot. Bonds1

About 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one

4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 21021682) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID21021682
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one
SMILESO=C1C=C(CO)C(O)C(O)C1O
InChIInChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2
InChIKeyWQMTVIWUDHFWNR-UHFFFAOYSA-N
XLogP-2.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one (CID 21021682) is 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one is O=C1C=C(CO)C(O)C(O)C1O.
What is the InChIKey of 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is WQMTVIWUDHFWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1,5-8,10-12H,2H2.
What are the key properties of 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one?
4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 174.15 g/mol, XLogP of -2.43, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 21021682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).