[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate

C14H20O10S — CID 11501776

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O10S/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(23-9(4)18)14(24-10)25-19/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyTWGVCDJQVFYJJR-RGDJUOJXSA-N
MW380.37 g/mol
LogP0.28
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate (PubChem CID 11501776) has the molecular formula C14H20O10S and a molecular weight of 380.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
PubChem CID11501776
Molecular FormulaC14H20O10S
Molecular Weight380.37 g/mol
Exact Mass380.08
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O10S/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(23-9(4)18)14(24-10)25-19/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
InChIKeyTWGVCDJQVFYJJR-RGDJUOJXSA-N
XLogP0.28
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
CID 101409118
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 10572588
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-ethylsulfanyloxan-2-yl]methyl acetate
CID 101019548
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[amino-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethylidene]azanium bromide
CID 10743572
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,6S)-3,4,5-triacetyloxy-6-(ethyldisulfanyl)oxan-2-yl]methyl acetate
CID 134975100
(3,4,5-triacetyloxy-6-methylsulfonylsulfanyloxan-2-yl)methyl acetate
CID 22340264
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanyloxan-2-yl]methyl acetate
CID 101469504
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate (CID 11501776) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SO)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate?
The InChIKey is TWGVCDJQVFYJJR-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H20O10S/c1-6(15)20-5-10-11(21-7(2)16)12(22-8(3)17)13(23-9(4)18)14(24-10)25-19/h10-14,19H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate has a molecular weight of 380.37 g/mol, XLogP of 0.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11501776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).