(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid

C16H18O8S — CID 20677801

IUPAC(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H]([C@H](OC(C)=O)C(=O)O)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H18O8S/c1-8(17)22-13-11(19)12(14(15(20)21)23-9(2)18)24-16(13)25-10-6-4-3-5-7-10/h3-7,11-14,16,19H,1-2H3,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
InChIKeyXHEATZCCGJXTMS-JHZZJYKESA-N
MW370.38 g/mol
LogP0.81
Rot. Bonds6

About (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid

(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid (PubChem CID 20677801) has the molecular formula C16H18O8S and a molecular weight of 370.38 g/mol. Its IUPAC name is (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid
PubChem CID20677801
Molecular FormulaC16H18O8S
Molecular Weight370.38 g/mol
Exact Mass370.07
IUPAC Name(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H]([C@H](OC(C)=O)C(=O)O)O[C@@H]1Sc1ccccc1
InChIInChI=1S/C16H18O8S/c1-8(17)22-13-11(19)12(14(15(20)21)23-9(2)18)24-16(13)25-10-6-4-3-5-7-10/h3-7,11-14,16,19H,1-2H3,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
InChIKeyXHEATZCCGJXTMS-JHZZJYKESA-N
XLogP0.81
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Phenyl 1-thio-beta-D-glucopyranosiduronic acid
CID 22957096
beta-D-Glucopyranosiduronic acid, phenyl 1-thio-, methyl ester, triacetate
CID 15507916
Methyl phenyl 2,3,4-tri-O-acetyl-1-thio-alpha-L-gulopyranosiduronate
CID 44629956
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-phenylsulfanyloxane-2-carboxylic acid
CID 54493418
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 10894597
[4,5-Diacetyloxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-yl] acetate
CID 14311903
methyl (5aR,6S,8S,9R,9aR)-9-hydroxy-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134877425
(3S,4S,5R)-4-hydroxy-5-methyl-3-phenylsulfanyloxolan-2-one
CID 139091577
5-[(3,4-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62298877
5-[(2,5-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299047
5-[(2,4-Difluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62299048
5-[(2-Fluorophenyl)sulfanylmethyl]oxolane-2-carboxylic acid
CID 62300292

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid?
The IUPAC name of (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid (CID 20677801) is (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid.
What is the SMILES notation for (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid?
The canonical SMILES for (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid is CC(=O)O[C@@H]1[C@@H](O)[C@@H]([C@H](OC(C)=O)C(=O)O)O[C@@H]1Sc1ccccc1.
What is the InChIKey of (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid?
The InChIKey is XHEATZCCGJXTMS-JHZZJYKESA-N. The full InChI is InChI=1S/C16H18O8S/c1-8(17)22-13-11(19)12(14(15(20)21)23-9(2)18)24-16(13)25-10-6-4-3-5-7-10/h3-7,11-14,16,19H,1-2H3,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1.
What are the key properties of (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid?
(2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid has a molecular weight of 370.38 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetyloxy-2-[(2S,3S,4R,5R)-4-acetyloxy-3-hydroxy-5-phenylsulfanyloxolan-2-yl]acetic acid is sourced from PubChem (CID 20677801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).