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

C11H16O7S — CID 91464161

IUPAC[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H16O7S/c1-5(12)15-4-8-9(16-6(2)13)10(11(19)18-8)17-7(3)14/h8-11,19H,4H2,1-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyLQONQUUTHLMZKC-ZRUFSTJUSA-N
MW292.31 g/mol
LogP0.07
Rot. Bonds4

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

[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate (PubChem CID 91464161) has the molecular formula C11H16O7S and a molecular weight of 292.31 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
PubChem CID91464161
Molecular FormulaC11H16O7S
Molecular Weight292.31 g/mol
Exact Mass292.06
IUPAC Name[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C11H16O7S/c1-5(12)15-4-8-9(16-6(2)13)10(11(19)18-8)17-7(3)14/h8-11,19H,4H2,1-3H3/t8-,9+,10-,11+/m0/s1
InChIKeyLQONQUUTHLMZKC-ZRUFSTJUSA-N
XLogP0.07
TPSA88.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 50.07
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

[(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
[(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
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[3,5-diacetyloxy-4-(2-oxopropyl)-6-sulfanyloxan-2-yl]methyl acetate
CID 142484185
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate (CID 91464161) is [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](S)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate?
The InChIKey is LQONQUUTHLMZKC-ZRUFSTJUSA-N. The full InChI is InChI=1S/C11H16O7S/c1-5(12)15-4-8-9(16-6(2)13)10(11(19)18-8)17-7(3)14/h8-11,19H,4H2,1-3H3/t8-,9+,10-,11+/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate?
[(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate has a molecular weight of 292.31 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-3,4-diacetyloxy-5-sulfanyloxolan-2-yl]methyl acetate is sourced from PubChem (CID 91464161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).