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

C19H24O9S — CID 101378190

IUPAC[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CS(=O)(=O)Cc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O9S/c1-12(20)25-9-16-18(26-13(2)21)19(27-14(3)22)17(28-16)11-29(23,24)10-15-7-5-4-6-8-15/h4-8,16-19H,9-11H2,1-3H3/t16-,17-,18-,19+/m1/s1
InChIKeyKRVWCQOVPXNTPV-MKXGPGLRSA-N
MW428.46 g/mol
LogP0.80
Rot. Bonds8

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

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate (PubChem CID 101378190) has the molecular formula C19H24O9S and a molecular weight of 428.46 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
PubChem CID101378190
Molecular FormulaC19H24O9S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](CS(=O)(=O)Cc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C19H24O9S/c1-12(20)25-9-16-18(26-13(2)21)19(27-14(3)22)17(28-16)11-29(23,24)10-15-7-5-4-6-8-15/h4-8,16-19H,9-11H2,1-3H3/t16-,17-,18-,19+/m1/s1
InChIKeyKRVWCQOVPXNTPV-MKXGPGLRSA-N
XLogP0.80
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate
CID 101378192
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R,5S)-3-acetyloxy-6-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 171137897
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-phenylselanyloxolan-2-yl]methyl acetate
CID 10693172
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-phenylethylselanyl)oxan-2-yl]methyl acetate
CID 102459873
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate (CID 101378190) is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](CS(=O)(=O)Cc2ccccc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate?
The InChIKey is KRVWCQOVPXNTPV-MKXGPGLRSA-N. The full InChI is InChI=1S/C19H24O9S/c1-12(20)25-9-16-18(26-13(2)21)19(27-14(3)22)17(28-16)11-29(23,24)10-15-7-5-4-6-8-15/h4-8,16-19H,9-11H2,1-3H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate has a molecular weight of 428.46 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-(benzylsulfonylmethyl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101378190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).