[2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate

C66H72O12SSi — CID 134998680

IUPAC[2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C66H72O12SSi/c1-47(67)75-58-56(78-65(79-53-35-21-10-22-36-53)63(72-44-52-33-19-9-20-34-52)61(58)70-42-50-29-15-7-16-30-50)45-73-64-62(71-43-51-31-17-8-18-32-51)60(69-41-49-27-13-6-14-28-49)59(76-48(2)68)57(77-64)46-74-80(66(3,4)5,54-37-23-11-24-38-54)55-39-25-12-26-40-55/h6-40,56-65H,41-46H2,1-5H3
InChIKeyBMOCPFSUDMFSQP-UHFFFAOYSA-N
MW1117.44 g/mol
LogP11.03
Rot. Bonds24

About [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate

[2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 134998680) has the molecular formula C66H72O12SSi and a molecular weight of 1117.44 g/mol. Its IUPAC name is [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID134998680
Molecular FormulaC66H72O12SSi
Molecular Weight1117.44 g/mol
Exact Mass1116.45
IUPAC Name[2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C66H72O12SSi/c1-47(67)75-58-56(78-65(79-53-35-21-10-22-36-53)63(72-44-52-33-19-9-20-34-52)61(58)70-42-50-29-15-7-16-30-50)45-73-64-62(71-43-51-31-17-8-18-32-51)60(69-41-49-27-13-6-14-28-49)59(76-48(2)68)57(77-64)46-74-80(66(3,4)5,54-37-23-11-24-38-54)55-39-25-12-26-40-55/h6-40,56-65H,41-46H2,1-5H3
InChIKeyBMOCPFSUDMFSQP-UHFFFAOYSA-N
XLogP11.03
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.44
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate with MolForge

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Related Compounds

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CID 11104158
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CID 44312761
[3,4-Diacetoxy-6-benzyloxy-5-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]sulfanyl-tetrahydropyran-2-yl]methyl acetate
CID 455954
Alpha-d-mannopyranoside, phenyl 2,3,4,6-tetrakis-o-(phenylmethyl)-1-thio-
CID 563133
(2R,3S,4S,5R,6S)-3,4,5-Tris(benzyloxy)-2-((benzyloxy)methyl)-6-(phenylthio)tetrahydro-2H-pyran
CID 11104159
Phenyl bzac4Glu
CID 16131344
[4,5-Bis(phenylmethoxy)-6-phenylsulfanyl-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73409045
Bn(-2)[Bn(-3)][TBDPS(-6)]Glc4Ac(a1-6)[Bn(-2)][Bn(-3)]a-Glc1F4Ac
CID 134878598
Bn(-2)[Bn(-3)][TBDPS(-6)]Hex4Ac(?1-6)[Bn(-2)][Bn(-3)]Hex1F4Ac
CID 134998681
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836
(2R,3S,4S,5R,6S)-3,4,5-tris(Benzyloxy)-2-((benzyloxy)methyl)-6-(p-tolylthio)tetrahydro-2H-pyran
CID 11050551
tert-butyldiphenyl(((2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-(phenylthio)tetrahydro-2H-pyran-2-yl)methoxy)silane
CID 11505988

Frequently Asked Questions

What is the IUPAC name of [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate (CID 134998680) is [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)OC1C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(OCC2OC(Sc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC(C)=O)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is BMOCPFSUDMFSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H72O12SSi/c1-47(67)75-58-56(78-65(79-53-35-21-10-22-36-53)63(72-44-52-33-19-9-20-34-52)61(58)70-42-50-29-15-7-16-30-50)45-73-64-62(71-43-51-31-17-8-18-32-51)60(69-41-49-27-13-6-14-28-49)59(76-48(2)68)57(77-64)46-74-80(66(3,4)5,54-37-23-11-24-38-54)55-39-25-12-26-40-55/h6-40,56-65H,41-46H2,1-5H3.
What are the key properties of [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate?
[2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 1117.44 g/mol, XLogP of 11.03, 24 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-acetyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 134998680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).