[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate

C27H44O9S — CID 11858978

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCC/C=C/CS[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/C27H44O9S/c1-6-7-8-9-10-11-12-13-14-15-16-17-37-27-26(35-22(5)31)25(34-21(4)30)24(33-20(3)29)23(36-27)18-32-19(2)28/h15-16,23-27H,6-14,17-18H2,1-5H3/b16-15+/t23-,24-,25+,26-,27+/m1/s1
InChIKeyIGNPGQSTBMLBNB-TZGBXIPCSA-N
MW544.71 g/mol
LogP4.89
Rot. Bonds17

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate (PubChem CID 11858978) has the molecular formula C27H44O9S and a molecular weight of 544.71 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate
PubChem CID11858978
Molecular FormulaC27H44O9S
Molecular Weight544.71 g/mol
Exact Mass544.27
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate
SMILESCCCCCCCCCC/C=C/CS[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/C27H44O9S/c1-6-7-8-9-10-11-12-13-14-15-16-17-37-27-26(35-22(5)31)25(34-21(4)30)24(33-20(3)29)23(36-27)18-32-19(2)28/h15-16,23-27H,6-14,17-18H2,1-5H3/b16-15+/t23-,24-,25+,26-,27+/m1/s1
InChIKeyIGNPGQSTBMLBNB-TZGBXIPCSA-N
XLogP4.89
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.71
LogP ≤ 54.89
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octylsulfanyloxan-2-yl]methyl acetate
CID 14215080
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(E)-non-2-enoxy]oxan-2-yl]methyl acetate
CID 10939648
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(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,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
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-2-methyl-6-[(Z)-octadec-9-enyl]sulfanyloxan-3-yl] acetate
CID 70572110
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(6-hydroxyhexylsulfanyl)oxan-2-yl]methyl acetate
CID 22812650
[(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)-3,4,5-triacetyloxy-6-(2-amino-2-oxoethyl)sulfanyloxan-2-yl]methyl acetate
CID 24893985

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate (CID 11858978) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate is CCCCCCCCCC/C=C/CS[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-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate?
The InChIKey is IGNPGQSTBMLBNB-TZGBXIPCSA-N. The full InChI is InChI=1S/C27H44O9S/c1-6-7-8-9-10-11-12-13-14-15-16-17-37-27-26(35-22(5)31)25(34-21(4)30)24(33-20(3)29)23(36-27)18-32-19(2)28/h15-16,23-27H,6-14,17-18H2,1-5H3/b16-15+/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate has a molecular weight of 544.71 g/mol, XLogP of 4.89, 17 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-[(E)-tridec-2-enyl]sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 11858978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).