[(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

C26H36O16S — CID 101469504

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](S[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H36O16S/c1-10-19(36-12(3)28)21(38-14(5)30)23(40-16(7)32)25(35-10)43-26-24(41-17(8)33)22(39-15(6)31)20(37-13(4)29)18(42-26)9-34-11(2)27/h10,18-26H,9H2,1-8H3/t10-,18+,19+,20+,21+,22-,23-,24+,25-,26-/m0/s1
InChIKeyQNVIVESNMLRUEC-IUSKOECQSA-N
MW636.62 g/mol
LogP0.34
Rot. Bonds10

About [(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

[(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 (PubChem CID 101469504) has the molecular formula C26H36O16S and a molecular weight of 636.62 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101469504
Molecular FormulaC26H36O16S
Molecular Weight636.62 g/mol
Exact Mass636.17
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](S[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C26H36O16S/c1-10-19(36-12(3)28)21(38-14(5)30)23(40-16(7)32)25(35-10)43-26-24(41-17(8)33)22(39-15(6)31)20(37-13(4)29)18(42-26)9-34-11(2)27/h10,18-26H,9H2,1-8H3/t10-,18+,19+,20+,21+,22-,23-,24+,25-,26-/m0/s1
InChIKeyQNVIVESNMLRUEC-IUSKOECQSA-N
XLogP0.34
TPSA202.56 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.62
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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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
2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylacetic acid
CID 132577465
[(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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
[(2R,3R,4R,5R)-3,5-diacetyloxy-4-carbamoyloxy-6-methyloxan-2-yl]methyl acetate
CID 134350670
3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethylsulfanyl)oxan-2-yl]methyl acetate
CID 101341814

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](S[C@@H]2O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[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-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is QNVIVESNMLRUEC-IUSKOECQSA-N. The full InChI is InChI=1S/C26H36O16S/c1-10-19(36-12(3)28)21(38-14(5)30)23(40-16(7)32)25(35-10)43-26-24(41-17(8)33)22(39-15(6)31)20(37-13(4)29)18(42-26)9-34-11(2)27/h10,18-26H,9H2,1-8H3/t10-,18+,19+,20+,21+,22-,23-,24+,25-,26-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 636.62 g/mol, XLogP of 0.34, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101469504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).