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

C17H20O7S — CID 102482414

IUPAC[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O7S/c1-10(18)21-9-14-15(22-11(2)19)16(23-12(3)20)17(24-14)25-13-7-5-4-6-8-13/h4-8,14-17H,9H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyCSENHCTYHNGBNU-NCOADZHNSA-N
MW368.41 g/mol
LogP1.93
Rot. Bonds6

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

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate (PubChem CID 102482414) has the molecular formula C17H20O7S and a molecular weight of 368.41 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
PubChem CID102482414
Molecular FormulaC17H20O7S
Molecular Weight368.41 g/mol
Exact Mass368.09
IUPAC Name[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H20O7S/c1-10(18)21-9-14-15(22-11(2)19)16(23-12(3)20)17(24-14)25-13-7-5-4-6-8-13/h4-8,14-17H,9H2,1-3H3/t14-,15-,16+,17+/m1/s1
InChIKeyCSENHCTYHNGBNU-NCOADZHNSA-N
XLogP1.93
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.93
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

(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 11294737
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-aminophenyl)sulfanyloxan-2-yl]methyl acetate
CID 13219105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-hydroxyphenyl)sulfanyloxan-2-yl]methyl acetate
CID 70254649
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-chlorophenyl)sulfanyloxan-2-yl]methyl acetate
CID 124837344
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 102265910
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-ylsulfanyloxan-2-yl]methyl acetate
CID 101426079

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate (CID 102482414) is [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate?
The InChIKey is CSENHCTYHNGBNU-NCOADZHNSA-N. The full InChI is InChI=1S/C17H20O7S/c1-10(18)21-9-14-15(22-11(2)19)16(23-12(3)20)17(24-14)25-13-7-5-4-6-8-13/h4-8,14-17H,9H2,1-3H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate?
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate has a molecular weight of 368.41 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 102482414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).