[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate

C20H26O12S — CID 11016441

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S[C@H]2CC(=O)[C@@H]3OC[C@H]2O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H26O12S/c1-8(21)26-7-14-16(28-9(2)22)17(29-10(3)23)18(30-11(4)24)20(32-14)33-15-5-12(25)19-27-6-13(15)31-19/h13-20H,5-7H2,1-4H3/t13-,14-,15+,16-,17+,18-,19-,20+/m1/s1
InChIKeyILWHSILTMOSREC-SPTLRSEESA-N
MW490.48 g/mol
LogP-0.11
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 11016441) has the molecular formula C20H26O12S and a molecular weight of 490.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate
PubChem CID11016441
Molecular FormulaC20H26O12S
Molecular Weight490.48 g/mol
Exact Mass490.11
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S[C@H]2CC(=O)[C@@H]3OC[C@H]2O3)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H26O12S/c1-8(21)26-7-14-16(28-9(2)22)17(29-10(3)23)18(30-11(4)24)20(32-14)33-15-5-12(25)19-27-6-13(15)31-19/h13-20H,5-7H2,1-4H3/t13-,14-,15+,16-,17+,18-,19-,20+/m1/s1
InChIKeyILWHSILTMOSREC-SPTLRSEESA-N
XLogP-0.11
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 11016441) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S[C@H]2CC(=O)[C@@H]3OC[C@H]2O3)[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-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is ILWHSILTMOSREC-SPTLRSEESA-N. The full InChI is InChI=1S/C20H26O12S/c1-8(21)26-7-14-16(28-9(2)22)17(29-10(3)23)18(30-11(4)24)20(32-14)33-15-5-12(25)19-27-6-13(15)31-19/h13-20H,5-7H2,1-4H3/t13-,14-,15+,16-,17+,18-,19-,20+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 490.48 g/mol, XLogP of -0.11, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1R,2S,5R)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11016441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).