1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone

C14H18O6S — CID 87815655

IUPAC1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1
InChIInChI=1S/C14H18O6S/c1-7(16)8-2-4-9(5-3-8)19-13-12(18)11(17)10(6-15)20-14(13)21/h2-5,10-15,17-18,21H,6H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeySYIUHQQCJSLOQJ-HTOAHKCRSA-N
MW314.36 g/mol
LogP0.01
Rot. Bonds4

About 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone

1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone (PubChem CID 87815655) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone
PubChem CID87815655
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1
InChIInChI=1S/C14H18O6S/c1-7(16)8-2-4-9(5-3-8)19-13-12(18)11(17)10(6-15)20-14(13)21/h2-5,10-15,17-18,21H,6H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeySYIUHQQCJSLOQJ-HTOAHKCRSA-N
XLogP0.01
TPSA96.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone 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

(2R,3R,4S,5R,6S)-5-(4-tert-butylphenoxy)-2-(hydroxymethyl)-6-sulfanyloxane-3,4-diol
CID 87814878
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-5-(4-nitrophenoxy)-6-sulfanyloxane-3,4-diol
CID 87814818
1-[4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyphenyl]ethanone
CID 5321295
6-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxynaphthalene-2-carboxylic acid
CID 67748332
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 4872984
1-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 40535908
1-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]phenyl]ethanone
CID 655527
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129408718
4-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 174012693

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone (CID 87815655) is 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone is CC(=O)c1ccc(O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2S)cc1.
What is the InChIKey of 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone?
The InChIKey is SYIUHQQCJSLOQJ-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H18O6S/c1-7(16)8-2-4-9(5-3-8)19-13-12(18)11(17)10(6-15)20-14(13)21/h2-5,10-15,17-18,21H,6H2,1H3/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone?
1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone has a molecular weight of 314.36 g/mol, XLogP of 0.01, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]oxyphenyl]ethanone is sourced from PubChem (CID 87815655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).