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

C27H42O9S — CID 102094225

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC(C2CCCCC2)C2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H42O9S/c1-16(28)32-15-22-23(33-17(2)29)24(34-18(3)30)25(35-19(4)31)27(36-22)37-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h20-27H,5-15H2,1-4H3/t22-,23-,24+,25-,27+/m1/s1
InChIKeyJRWLMPRKDSLJSZ-NUPXYHBHSA-N
MW542.69 g/mol
LogP4.33
Rot. Bonds9

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 102094225) has the molecular formula C27H42O9S and a molecular weight of 542.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate
PubChem CID102094225
Molecular FormulaC27H42O9S
Molecular Weight542.69 g/mol
Exact Mass542.25
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](SC(C2CCCCC2)C2CCCCC2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C27H42O9S/c1-16(28)32-15-22-23(33-17(2)29)24(34-18(3)30)25(35-19(4)31)27(36-22)37-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h20-27H,5-15H2,1-4H3/t22-,23-,24+,25-,27+/m1/s1
InChIKeyJRWLMPRKDSLJSZ-NUPXYHBHSA-N
XLogP4.33
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-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
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxysulfanyloxan-2-yl]methyl acetate
CID 11501776
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-piperidin-1-ylsulfanyloxan-2-yl]methyl acetate
CID 87897419
[(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
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 12900972
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-tert-butylsulfanyloxan-2-yl]methyl acetate
CID 101006336
CID 136857572
CID 136857572
3-[(2S,4R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoic acid
CID 172642177
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(3R,6S)-3,4,5-triacetyloxy-6-(ethyldisulfanyl)oxan-2-yl]methyl acetate
CID 134975100

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate (CID 102094225) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SC(C2CCCCC2)C2CCCCC2)[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-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate?
The InChIKey is JRWLMPRKDSLJSZ-NUPXYHBHSA-N. The full InChI is InChI=1S/C27H42O9S/c1-16(28)32-15-22-23(33-17(2)29)24(34-18(3)30)25(35-19(4)31)27(36-22)37-26(20-11-7-5-8-12-20)21-13-9-6-10-14-21/h20-27H,5-15H2,1-4H3/t22-,23-,24+,25-,27+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 542.69 g/mol, XLogP of 4.33, 9 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-(dicyclohexylmethylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102094225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).