[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate

C38H50O12SSi — CID 11491157

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@@H](S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C38H50O12SSi/c1-9-43-33-21-20-32(30(49-33)23-45-52(38(6,7)8,28-16-12-10-13-17-28)29-18-14-11-15-19-29)51-37-36(48-27(5)42)35(47-26(4)41)34(46-25(3)40)31(50-37)22-44-24(2)39/h10-21,30-37H,9,22-23H2,1-8H3/t30-,31-,32-,33+,34-,35+,36-,37+/m1/s1
InChIKeyWBSYRSSHNQZWJJ-UPYISXMISA-N
MW758.96 g/mol
LogP4.07
Rot. Bonds14

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 11491157) has the molecular formula C38H50O12SSi and a molecular weight of 758.96 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate
PubChem CID11491157
Molecular FormulaC38H50O12SSi
Molecular Weight758.96 g/mol
Exact Mass758.28
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate
SMILESCCO[C@@H]1C=C[C@@H](S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C38H50O12SSi/c1-9-43-33-21-20-32(30(49-33)23-45-52(38(6,7)8,28-16-12-10-13-17-28)29-18-14-11-15-19-29)51-37-36(48-27(5)42)35(47-26(4)41)34(46-25(3)40)31(50-37)22-44-24(2)39/h10-21,30-37H,9,22-23H2,1-8H3/t30-,31-,32-,33+,34-,35+,36-,37+/m1/s1
InChIKeyWBSYRSSHNQZWJJ-UPYISXMISA-N
XLogP4.07
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.96
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate (CID 11491157) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate is CCO[C@@H]1C=C[C@@H](S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
The InChIKey is WBSYRSSHNQZWJJ-UPYISXMISA-N. The full InChI is InChI=1S/C38H50O12SSi/c1-9-43-33-21-20-32(30(49-33)23-45-52(38(6,7)8,28-16-12-10-13-17-28)29-18-14-11-15-19-29)51-37-36(48-27(5)42)35(47-26(4)41)34(46-25(3)40)31(50-37)22-44-24(2)39/h10-21,30-37H,9,22-23H2,1-8H3/t30-,31-,32-,33+,34-,35+,36-,37+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 758.96 g/mol, XLogP of 4.07, 14 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-[[(2R,3R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-ethoxy-3,6-dihydro-2H-pyran-3-yl]sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 11491157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).