methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate

C28H42O11SSi — CID 10963138

IUPACmethyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C28H42O11SSi/c1-17(29)36-22-15-28(26(33)34-7,40-20-13-11-10-12-14-20)39-25(24(22)38-19(3)31)23(37-18(2)30)21(32)16-35-41(8,9)27(4,5)6/h10-14,21-25,32H,15-16H2,1-9H3/t21-,22+,23-,24-,25+,28-/m1/s1
InChIKeyQOIPGQAYVGDFNN-OCCWCHBDSA-N
MW614.79 g/mol
LogP3.61
Rot. Bonds11

About methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate

methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate (PubChem CID 10963138) has the molecular formula C28H42O11SSi and a molecular weight of 614.79 g/mol. Its IUPAC name is methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
PubChem CID10963138
Molecular FormulaC28H42O11SSi
Molecular Weight614.79 g/mol
Exact Mass614.22
IUPAC Namemethyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C28H42O11SSi/c1-17(29)36-22-15-28(26(33)34-7,40-20-13-11-10-12-14-20)39-25(24(22)38-19(3)31)23(37-18(2)30)21(32)16-35-41(8,9)27(4,5)6/h10-14,21-25,32H,15-16H2,1-9H3/t21-,22+,23-,24-,25+,28-/m1/s1
InChIKeyQOIPGQAYVGDFNN-OCCWCHBDSA-N
XLogP3.61
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.79
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (5aR,6S,8S,9R,9aR)-9-hydroxy-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134877425
(1R,13R,15S,16R,17S)-6,7-dihydroxy-16,17-dimethoxy-15-phenylsulfanyl-2,11,14-trioxabicyclo[11.4.0]heptadecane-3,10-dione
CID 11670003
methyl (3S,6S)-4-butoxy-3,5-dihydroxy-6-phenylsulfanyloxane-2-carboxylate
CID 70827521
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] octanoate
CID 90112190
methyl (4R,5R)-4-hydroxy-5-methyl-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 130186839
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-phenylsulfanylcarbonyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 156636001
2-(4-Methylphenyl)sulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
CID 175984764
2-Phenylsulfanyl-4-triethylsilyloxyoxane-2-carboxylic acid
CID 175984776
2-hydroxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5-phenylsulfanyl-6-[(E)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]but-2-enyl]oxan-4-yl]acetic acid
CID 10346392
(5S)-3-[(2R,10S)-2-[tert-butyl(dimethyl)silyl]oxy-10-[(2S,6R)-6-[(2R,5R)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxytridecyl]oxolan-2-yl]oxan-2-yl]-10-hydroxydecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
CID 10533914
methyl (2R,4S,5R,6R)-6-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-4,5-dihydroxy-2-phenylsulfanyloxane-2-carboxylate
CID 10862576
methyl (2R,4S,5R,6R)-4,5-dihydroxy-2-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 10872450

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate (CID 10963138) is methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]([C@H](OC(C)=O)[C@H](O)CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
The InChIKey is QOIPGQAYVGDFNN-OCCWCHBDSA-N. The full InChI is InChI=1S/C28H42O11SSi/c1-17(29)36-22-15-28(26(33)34-7,40-20-13-11-10-12-14-20)39-25(24(22)38-19(3)31)23(37-18(2)30)21(32)16-35-41(8,9)27(4,5)6/h10-14,21-25,32H,15-16H2,1-9H3/t21-,22+,23-,24-,25+,28-/m1/s1.
What are the key properties of methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate?
methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate has a molecular weight of 614.79 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6S)-4,5-diacetyloxy-6-[(1R,2R)-1-acetyloxy-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxypropyl]-2-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 10963138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).