1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one

C16H22O7S — CID 141261170

IUPAC1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one
SMILESCCC(=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(O)Sc1ccc(C)cc1
InChIInChI=1S/C16H22O7S/c1-3-12(18)15(21)14(20)13(19)11(8-17)23-16(15,22)24-10-6-4-9(2)5-7-10/h4-7,11,13-14,17,19-22H,3,8H2,1-2H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyYAVSUXNGTQEMNG-YMILTQATSA-N
MW358.41 g/mol
LogP-0.44
Rot. Bonds5

About 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one

1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one (PubChem CID 141261170) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one
PubChem CID141261170
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one
SMILESCCC(=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(O)Sc1ccc(C)cc1
InChIInChI=1S/C16H22O7S/c1-3-12(18)15(21)14(20)13(19)11(8-17)23-16(15,22)24-10-6-4-9(2)5-7-10/h4-7,11,13-14,17,19-22H,3,8H2,1-2H3/t11-,13-,14+,15-,16-/m1/s1
InChIKeyYAVSUXNGTQEMNG-YMILTQATSA-N
XLogP-0.44
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-0.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[(Benzylthio)carbonyl]-beta-d-galaktopyranose
CID 129630018
1,2,4,6-Tetraacetyl-3-[(benzylthio)-carbonyl]-beta-d-galaktopyranose
CID 129630038
(2S,3S,4R,5R,6S)-3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid
CID 10982212
acetyl (2R,3S,4S,5S)-3,4-diacetyloxy-2,3,4,5,6-pentahydroxy-6-(4-methylphenyl)sulfonylhexanoate
CID 18631996
1-hydroxy-1-[(2R,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
CID 22879777
(4S,6S)-4-ethylsulfanyl-8-(4-ethylsulfanylphenyl)-2,4,6,7-tetrahydroxy-1-phenyloctane-3,5-dione
CID 53805605
(4S,6S)-2,4,6,7-tetrahydroxy-4-methylsulfanyl-8-(4-methylsulfanylphenyl)-1-phenyloctane-3,5-dione
CID 54403918
2-hydroxy-1-[(2S,3R,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 54429380
2-hydroxy-1-[(2S,3S,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-1-one
CID 57271291
1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-6-benzylsulfanyl-3,4,5-trihydroxyoxan-2-yl]propan-2-one
CID 67768541
1-[(2R,3S,4R,5R,6S)-3,5-diacetyl-4-benzyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]-1-hydroxypropan-2-one
CID 69567552
1-hydroxy-1-[(2R,3S,4S,5S,6S)-3,4,5-triacetyl-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]propan-2-one
CID 70251344

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one?
The IUPAC name of 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one (CID 141261170) is 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one.
What is the SMILES notation for 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one?
The canonical SMILES for 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one is CCC(=O)[C@@]1(O)[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1(O)Sc1ccc(C)cc1.
What is the InChIKey of 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one?
The InChIKey is YAVSUXNGTQEMNG-YMILTQATSA-N. The full InChI is InChI=1S/C16H22O7S/c1-3-12(18)15(21)14(20)13(19)11(8-17)23-16(15,22)24-10-6-4-9(2)5-7-10/h4-7,11,13-14,17,19-22H,3,8H2,1-2H3/t11-,13-,14+,15-,16-/m1/s1.
What are the key properties of 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one?
1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one has a molecular weight of 358.41 g/mol, XLogP of -0.44, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-(4-methylphenyl)sulfanyloxan-3-yl]propan-1-one is sourced from PubChem (CID 141261170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).