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

C14H20O9S — CID 90842487

IUPAC[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](S)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10?,11-,12+,13?,14-/m0/s1
InChIKeySFOZKJGZNOBSHF-XGVQBZMBSA-N
MW364.37 g/mol
LogP-0.00
Rot. Bonds5

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

[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate (PubChem CID 90842487) has the molecular formula C14H20O9S and a molecular weight of 364.37 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
PubChem CID90842487
Molecular FormulaC14H20O9S
Molecular Weight364.37 g/mol
Exact Mass364.08
IUPAC Name[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](S)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10?,11-,12+,13?,14-/m0/s1
InChIKeySFOZKJGZNOBSHF-XGVQBZMBSA-N
XLogP-0.00
TPSA114.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(2S,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 12047165
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11068499
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 11100577
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 87541105
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate
CID 142484185
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate (CID 90842487) is [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](S)C(OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The InChIKey is SFOZKJGZNOBSHF-XGVQBZMBSA-N. The full InChI is InChI=1S/C14H20O9S/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18/h10-14,24H,5H2,1-4H3/t10?,11-,12+,13?,14-/m0/s1.
What are the key properties of [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate has a molecular weight of 364.37 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 90842487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).