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

C22H36O9S — CID 14215080

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
SMILESCCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H36O9S/c1-6-7-8-9-10-11-12-32-22-21(30-17(5)26)20(29-16(4)25)19(28-15(3)24)18(31-22)13-27-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyXIROMIKWUKFPAA-BDHVOXNPSA-N
MW476.59 g/mol
LogP3.16
Rot. Bonds13

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate (PubChem CID 14215080) has the molecular formula C22H36O9S and a molecular weight of 476.59 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
PubChem CID14215080
Molecular FormulaC22H36O9S
Molecular Weight476.59 g/mol
Exact Mass476.21
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
SMILESCCCCCCCCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C22H36O9S/c1-6-7-8-9-10-11-12-32-22-21(30-17(5)26)20(29-16(4)25)19(28-15(3)24)18(31-22)13-27-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyXIROMIKWUKFPAA-BDHVOXNPSA-N
XLogP3.16
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-octadecylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10843411
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate
CID 22812636
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate
CID 11858978
[(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate
CID 134927780
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethylsulfanyl)oxan-2-yl]methyl acetate
CID 101341814
[(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
CID 136857572
CID 136857572
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(propyldisulfanyl)oxan-2-yl]methyl acetate
CID 102046020

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate (CID 14215080) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate is CCCCCCCCS[C@@H]1O[C@H](COC(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-octylsulfanyloxan-2-yl]methyl acetate?
The InChIKey is XIROMIKWUKFPAA-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H36O9S/c1-6-7-8-9-10-11-12-32-22-21(30-17(5)26)20(29-16(4)25)19(28-15(3)24)18(31-22)13-27-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate has a molecular weight of 476.59 g/mol, XLogP of 3.16, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 14215080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).