[(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate

C43H52O7SSi — CID 10963704

IUPAC[(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Sc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@]1(C)O
InChIInChI=1S/C43H52O7SSi/c1-31(44)28-29-37(45)49-39-38(50-52(6,7)41(2,3)4)40(51-35-26-18-11-19-27-35)48-36(42(39,5)46)30-47-43(32-20-12-8-13-21-32,33-22-14-9-15-23-33)34-24-16-10-17-25-34/h8-27,36,38-40,46H,28-30H2,1-7H3/t36-,38-,39-,40+,42-/m1/s1
InChIKeySKPONLOQVJVAQO-PUFIZLONSA-N
MW741.04 g/mol
LogP8.93
Rot. Bonds14

About [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate

[(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate (PubChem CID 10963704) has the molecular formula C43H52O7SSi and a molecular weight of 741.04 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate
PubChem CID10963704
Molecular FormulaC43H52O7SSi
Molecular Weight741.04 g/mol
Exact Mass740.32
IUPAC Name[(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Sc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@]1(C)O
InChIInChI=1S/C43H52O7SSi/c1-31(44)28-29-37(45)49-39-38(50-52(6,7)41(2,3)4)40(51-35-26-18-11-19-27-35)48-36(42(39,5)46)30-47-43(32-20-12-8-13-21-32,33-22-14-9-15-23-33)34-24-16-10-17-25-34/h8-27,36,38-40,46H,28-30H2,1-7H3/t36-,38-,39-,40+,42-/m1/s1
InChIKeySKPONLOQVJVAQO-PUFIZLONSA-N
XLogP8.93
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.04
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[3-Acetyloxy-5-fluoro-2-(4-methylphenyl)sulfanyl-6-(trityloxymethyl)oxan-4-yl] acetate
CID 135060785
Phenyl 2-O-Acetyl-3,4,6-tri-O-benzyl-1-thio-b-D-galactopyranoside
CID 14444925
[(2R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 135019601
p-Tolyl 2-O-levulinyl-3,4,6-tri-O-benzyl-1-thio-beta-D-galactopyranoside
CID 11388195
isopropyl 2,4-di-O-benzoyl-3-O-t-butyldimethylsilyl-6-O-trityl-1-thio-beta-d-galactopyranoside
CID 11814755
[(2R,3R,4S,5R,6S)-4-acetyloxy-6-ethylsulfanyl-5-phenylmethoxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 15705429
methyl 4,5-bis(benzyloxy)-3-(tert-butyldimethylsilyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-carboxylate
CID 16210712
t-Butyldimethylsilyl 3-O-allyloxycarbonyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273835
t-Butyldimethylsilyl 4-O-benzyl-6-O-(9-fluorenylmethoxycarbonyl)-3-O-levulinoyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273838
t-Butyldimethylsilyl 4-O-benzyl-2-O-{(1S)-phenyl-2-phenylsulfanyl-ethyl}-beta-D-glucopyranoside
CID 45273843
t-Butyldimethylsilyl 3-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273869
t-Butyldimethylsilyl 3,6-di-O-acetyl-4-O-benzyl-2-O-[(S)-2-(phenylthiomethyl)benzyl]-beta-D-glucopyranose
CID 45273872

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate (CID 10963704) is [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](Sc2ccccc2)O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@]1(C)O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate?
The InChIKey is SKPONLOQVJVAQO-PUFIZLONSA-N. The full InChI is InChI=1S/C43H52O7SSi/c1-31(44)28-29-37(45)49-39-38(50-52(6,7)41(2,3)4)40(51-35-26-18-11-19-27-35)48-36(42(39,5)46)30-47-43(32-20-12-8-13-21-32,33-22-14-9-15-23-33)34-24-16-10-17-25-34/h8-27,36,38-40,46H,28-30H2,1-7H3/t36-,38-,39-,40+,42-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate?
[(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate has a molecular weight of 741.04 g/mol, XLogP of 8.93, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methyl-6-phenylsulfanyl-2-(trityloxymethyl)oxan-4-yl] 4-oxopentanoate is sourced from PubChem (CID 10963704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).