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

C27H38O12S2 — CID 22812654

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SCCCCCCOS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O12S2/c1-17-10-12-22(13-11-17)41(32,33)35-14-8-6-7-9-15-40-27-26(38-21(5)31)25(37-20(4)30)24(36-19(3)29)23(39-27)16-34-18(2)28/h10-13,23-27H,6-9,14-16H2,1-5H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeySDJSCHJLUFORTK-SEFGFODJSA-N
MW618.72 g/mol
LogP3.08
Rot. Bonds15

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate (PubChem CID 22812654) has the molecular formula C27H38O12S2 and a molecular weight of 618.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate
PubChem CID22812654
Molecular FormulaC27H38O12S2
Molecular Weight618.72 g/mol
Exact Mass618.18
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SCCCCCCOS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H38O12S2/c1-17-10-12-22(13-11-17)41(32,33)35-14-8-6-7-9-15-40-27-26(38-21(5)31)25(37-20(4)30)24(36-19(3)29)23(39-27)16-34-18(2)28/h10-13,23-27H,6-9,14-16H2,1-5H3/t23-,24-,25+,26-,27+/m1/s1
InChIKeySDJSCHJLUFORTK-SEFGFODJSA-N
XLogP3.08
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(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-octylsulfanyloxan-2-yl]methyl acetate
CID 14215080
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102010609
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(5-cyanopentylsulfanyl)oxan-2-yl]methyl acetate
CID 22812636
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-(4-methylphenyl)sulfonyloxyoxan-2-yl]methyl acetate
CID 88745095
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-propylsulfanyloxan-2-yl]methyl acetate
CID 14775957
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-hydroxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 171122552
[(2R,3S,4R)-4-acetyloxy-5-hydroxy-3-(4-methylphenyl)sulfonyloxyoxolan-2-yl]methyl acetate
CID 171125253

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate (CID 22812654) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SCCCCCCOS(=O)(=O)c2ccc(C)cc2)[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-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is SDJSCHJLUFORTK-SEFGFODJSA-N. The full InChI is InChI=1S/C27H38O12S2/c1-17-10-12-22(13-11-17)41(32,33)35-14-8-6-7-9-15-40-27-26(38-21(5)31)25(37-20(4)30)24(36-19(3)29)23(39-27)16-34-18(2)28/h10-13,23-27H,6-9,14-16H2,1-5H3/t23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 618.72 g/mol, XLogP of 3.08, 15 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-[6-(4-methylphenyl)sulfonyloxyhexylsulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 22812654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).