methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate

C35H46O6SSi2 — CID 100994558

IUPACmethyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Sc2ccccc2)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46O6SSi2/c1-34(2,3)43(8,9)40-29-28(36)33(42-25-19-13-10-14-20-25)39-31(32(37)38-7)30(29)41-44(35(4,5)6,26-21-15-11-16-22-26)27-23-17-12-18-24-27/h10-24,29-31,33H,1-9H3/t29-,30+,31+,33?/m1/s1
InChIKeyDDVAPNLBVSGDBY-MPMPOJGRSA-N
MW650.99 g/mol
LogP6.58
Rot. Bonds9

About methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate

methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 100994558) has the molecular formula C35H46O6SSi2 and a molecular weight of 650.99 g/mol. Its IUPAC name is methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate
PubChem CID100994558
Molecular FormulaC35H46O6SSi2
Molecular Weight650.99 g/mol
Exact Mass650.26
IUPAC Namemethyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Sc2ccccc2)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H46O6SSi2/c1-34(2,3)43(8,9)40-29-28(36)33(42-25-19-13-10-14-20-25)39-31(32(37)38-7)30(29)41-44(35(4,5)6,26-21-15-11-16-22-26)27-23-17-12-18-24-27/h10-24,29-31,33H,1-9H3/t29-,30+,31+,33?/m1/s1
InChIKeyDDVAPNLBVSGDBY-MPMPOJGRSA-N
XLogP6.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.99
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (5aR,6S,8S,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 15885710
methyl (5aR,6S,8R,9aS)-9-oxo-8-phenylsulfanyl-2,2,4,4-tetra(propan-2-yl)-6,9a-dihydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepine-6-carboxylate
CID 134882978
methyl (2S,3R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate
CID 10963325
(2S,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methoxy-6-methyl-2-phenylsulfanyloxan-3-one
CID 11292012
(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-tri(propan-2-yl)silyloxyoxan-4-one
CID 24766634
(2R,3R,6R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-one
CID 24766636
(2R,3R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-phenylsulfanyl-3-triethylsilyloxyoxan-4-one
CID 24766896

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate (CID 100994558) is methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1OC(Sc2ccccc2)C(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is DDVAPNLBVSGDBY-MPMPOJGRSA-N. The full InChI is InChI=1S/C35H46O6SSi2/c1-34(2,3)43(8,9)40-29-28(36)33(42-25-19-13-10-14-20-25)39-31(32(37)38-7)30(29)41-44(35(4,5)6,26-21-15-11-16-22-26)27-23-17-12-18-24-27/h10-24,29-31,33H,1-9H3/t29-,30+,31+,33?/m1/s1.
What are the key properties of methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate?
methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 650.99 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 100994558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).