[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate

C10H16O8 — CID 174406722

IUPAC[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(O)C(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O8/c1-3(11)5(13)9-7(15)6(14)8(16)10(18-9)17-4(2)12/h5-10,13-16H,1-2H3/t5?,6-,7-,8+,9+,10+/m0/s1
InChIKeyDDOSLMHRRWZRHX-RZYIDWRCSA-N
MW264.23 g/mol
LogP-2.69
Rot. Bonds3

About [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate

[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate (PubChem CID 174406722) has the molecular formula C10H16O8 and a molecular weight of 264.23 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate
PubChem CID174406722
Molecular FormulaC10H16O8
Molecular Weight264.23 g/mol
Exact Mass264.08
IUPAC Name[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@H](C(O)C(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H16O8/c1-3(11)5(13)9-7(15)6(14)8(16)10(18-9)17-4(2)12/h5-10,13-16H,1-2H3/t5?,6-,7-,8+,9+,10+/m0/s1
InChIKeyDDOSLMHRRWZRHX-RZYIDWRCSA-N
XLogP-2.69
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-2.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,4S,5S)-6-[(1S)-1-fluoro-3-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl] acetate
CID 164809871
[(2S)-2-[(2S,3S,4S,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]-2-fluoroethyl] octadecanoate
CID 164787713
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
(2S)-2-[(2R,3R,4R,5S)-5-decoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 57306370
(2S)-2-[(2S,3R,4R,5R)-5-dodecoxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyacetic acid
CID 10882980
[(2S,5S)-2,3,5,6-tetraacetyloxyoxan-4-yl] acetate
CID 134940268
[(2R,3S,4S,5S)-3,4-dihydroxy-5-(1-hydroxy-2-oxo-2-phenylethyl)oxolan-2-yl] benzoate
CID 70258736
[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(2S,3R,4S,5R)-2,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-3-yl] acetate
CID 91845036

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate (CID 174406722) is [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate is CC(=O)O[C@@H]1O[C@H](C(O)C(C)=O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate?
The InChIKey is DDOSLMHRRWZRHX-RZYIDWRCSA-N. The full InChI is InChI=1S/C10H16O8/c1-3(11)5(13)9-7(15)6(14)8(16)10(18-9)17-4(2)12/h5-10,13-16H,1-2H3/t5?,6-,7-,8+,9+,10+/m0/s1.
What are the key properties of [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate?
[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate has a molecular weight of 264.23 g/mol, XLogP of -2.69, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(1-hydroxy-2-oxopropyl)oxan-2-yl] acetate is sourced from PubChem (CID 174406722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).