[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate

C27H34O7SSi — CID 91077201

IUPAC[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1SC(C)=O
InChIInChI=1S/C27H34O7SSi/c1-18(28)32-24-23(34-26(35-20(3)30)25(24)33-19(2)29)17-31-36(27(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-26H,17H2,1-6H3/t23-,24-,25+,26-/m1/s1
InChIKeyDGFZTWQVCMEBOD-FXSWLTOZSA-N
MW530.72 g/mol
LogP3.43
Rot. Bonds8

About [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate

[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate (PubChem CID 91077201) has the molecular formula C27H34O7SSi and a molecular weight of 530.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
PubChem CID91077201
Molecular FormulaC27H34O7SSi
Molecular Weight530.72 g/mol
Exact Mass530.18
IUPAC Name[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1SC(C)=O
InChIInChI=1S/C27H34O7SSi/c1-18(28)32-24-23(34-26(35-20(3)30)25(24)33-19(2)29)17-31-36(27(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-26H,17H2,1-6H3/t23-,24-,25+,26-/m1/s1
InChIKeyDGFZTWQVCMEBOD-FXSWLTOZSA-N
XLogP3.43
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5S,6R)-4,5-diacetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-3-yl] acetate
CID 44607200
[(2S,3R,5R)-4-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58592657
[(3S,4R,5R,6S)-5-[tert-butyl(diphenyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,4-dihydroxyoxan-3-yl] acetate
CID 134931192
[(3aS,4R,6R,7R,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4-sulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 12000417
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-amino-6-[tert-butyl(diphenyl)silyl]oxyoxan-2-yl]methyl acetate
CID 50937055
[(3R,4R,5S)-2-acetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethynyloxolan-3-yl] acetate
CID 140772716
[(2S,3R,4S,5R,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-iodo-4,5-bis(phenylmethoxy)oxan-2-yl] acetate
CID 101363384
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
4-[2-[3-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dimethyloxan-2-yl]sulfanylethylamino]-4-oxobutanoic acid
CID 20739074
CID 88569468
CID 88569468
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 101063849
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101068299

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate (CID 91077201) is [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H]1SC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
The InChIKey is DGFZTWQVCMEBOD-FXSWLTOZSA-N. The full InChI is InChI=1S/C27H34O7SSi/c1-18(28)32-24-23(34-26(35-20(3)30)25(24)33-19(2)29)17-31-36(27(4,5)6,21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-16,23-26H,17H2,1-6H3/t23-,24-,25+,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate?
[(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate has a molecular weight of 530.72 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4-acetyloxy-5-acetylsulfanyl-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 91077201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).