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

C12H18O7S — CID 57268816

IUPAC[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S)O1
InChIInChI=1S/C12H18O7S/c1-6(13)16-5-9-4-10(17-7(2)14)11(12(20)19-9)18-8(3)15/h9-12,20H,4-5H2,1-3H3/t9-,10-,11+,12-/m0/s1
InChIKeyCWVDLBVZMAQTBD-YFKTTZPYSA-N
MW306.34 g/mol
LogP0.46
Rot. Bonds4

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

[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate (PubChem CID 57268816) has the molecular formula C12H18O7S and a molecular weight of 306.34 g/mol. Its IUPAC name is [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
PubChem CID57268816
Molecular FormulaC12H18O7S
Molecular Weight306.34 g/mol
Exact Mass306.08
IUPAC Name[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S)O1
InChIInChI=1S/C12H18O7S/c1-6(13)16-5-9-4-10(17-7(2)14)11(12(20)19-9)18-8(3)15/h9-12,20H,4-5H2,1-3H3/t9-,10-,11+,12-/m0/s1
InChIKeyCWVDLBVZMAQTBD-YFKTTZPYSA-N
XLogP0.46
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 550322
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
CID 91464161
[(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
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(3S,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 90842487
[(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
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate (CID 57268816) is [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S)O1.
What is the InChIKey of [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
The InChIKey is CWVDLBVZMAQTBD-YFKTTZPYSA-N. The full InChI is InChI=1S/C12H18O7S/c1-6(13)16-5-9-4-10(17-7(2)14)11(12(20)19-9)18-8(3)15/h9-12,20H,4-5H2,1-3H3/t9-,10-,11+,12-/m0/s1.
What are the key properties of [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate?
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate has a molecular weight of 306.34 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 57268816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).