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

C7H10O5 — CID 118987344

IUPAC(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
SMILESO=C1C[C@](O)(CO)CC(O)=C1O
InChIInChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/t7-/m0/s1
InChIKeyOWHGXOODGNBQRG-ZETCQYMHSA-N
MW174.15 g/mol
LogP-0.60
Rot. Bonds1

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

(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one (PubChem CID 118987344) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
PubChem CID118987344
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one
SMILESO=C1C[C@](O)(CO)CC(O)=C1O
InChIInChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/t7-/m0/s1
InChIKeyOWHGXOODGNBQRG-ZETCQYMHSA-N
XLogP-0.60
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 ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one?
The IUPAC name of (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one (CID 118987344) is (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one?
The canonical SMILES for (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one is O=C1C[C@](O)(CO)CC(O)=C1O.
What is the InChIKey of (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one?
The InChIKey is OWHGXOODGNBQRG-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H10O5/c8-3-7(12)1-4(9)6(11)5(10)2-7/h8-9,11-12H,1-3H2/t7-/m0/s1.
What are the key properties of (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one?
(5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one has a molecular weight of 174.15 g/mol, XLogP of -0.60, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,3,5-trihydroxy-5-(hydroxymethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 118987344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).