[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate

C18H22O7S — CID 11811043

IUPAC[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O7S/c1-10-5-7-14(8-6-10)26-18-17(24-13(4)21)16(23-12(3)20)15(25-18)9-22-11(2)19/h5-8,15-18H,9H2,1-4H3/t15-,16-,17-,18+/m1/s1
InChIKeyZGLXRGOLHXAWPQ-TVFCKZIOSA-N
MW382.43 g/mol
LogP2.24
Rot. Bonds6

About [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate (PubChem CID 11811043) has the molecular formula C18H22O7S and a molecular weight of 382.43 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
PubChem CID11811043
Molecular FormulaC18H22O7S
Molecular Weight382.43 g/mol
Exact Mass382.11
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H22O7S/c1-10-5-7-14(8-6-10)26-18-17(24-13(4)21)16(23-12(3)20)15(25-18)9-22-11(2)19/h5-8,15-18H,9H2,1-4H3/t15-,16-,17-,18+/m1/s1
InChIKeyZGLXRGOLHXAWPQ-TVFCKZIOSA-N
XLogP2.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

beta-D-Glucopyranoside, phenylmethyl 1-thio-, tetraacetate
CID 259720
(5-Methyl-2-oxooxolan-3-yl) 3-(4-methylphenyl)sulfonylpropanoate
CID 16331380
4-Methylphenyl 2,3,4,6-tetra-O-acetyl-b-D-thiogalactopyranoside
CID 10366693
[[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-methylphenyl)sulfanylmethyl] 2,2,2-trifluoroacetate
CID 134916301
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-fluorophenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135034414
(r,s)-5-p-Tolylsulfanylmethyl-dihydro-furan-2-one
CID 13800925
4-Methylphenyl 2,3,4,6-tetra-o-acetyl-1-thio-beta-d-glucopyranoside
CID 10411640
1-Benzoyl-4-(2,3-dichlorophenyl)piperazine
CID 46782297
4-trifluoromethylphenyl 2,3,4-tri-O-acetyl-1,5-dithio-beta-D-xylopyranoside
CID 14795341
4,5-Dibutoxy-2-(butoxymethyl)-3-fluoro-6-(4-methylphenyl)sulfanyloxane
CID 68402807
propionyl(-2)[propionyl(-3)][propionyl(-5)][propionyl(-6)]Glcf(b)-SPh
CID 70024247
[4,5-Bis(2,2-dimethylpropanoyloxy)-3-fluoro-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 117766973

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate (CID 11811043) is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate?
The InChIKey is ZGLXRGOLHXAWPQ-TVFCKZIOSA-N. The full InChI is InChI=1S/C18H22O7S/c1-10-5-7-14(8-6-10)26-18-17(24-13(4)21)16(23-12(3)20)15(25-18)9-22-11(2)19/h5-8,15-18H,9H2,1-4H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate has a molecular weight of 382.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 11811043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).