[(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 134878597

IUPAC[(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
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/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65-/m1/s1
InChIKeyBMOCPFSUDMFSQP-SWRFDFTPSA-N
MW1117.44 g/mol
LogP11.03
Rot. Bonds24

About [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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

[(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 134878597) has the molecular formula C66H72O12SSi and a molecular weight of 1117.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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[(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 CID134878597
Molecular FormulaC66H72O12SSi
Molecular Weight1117.44 g/mol
Exact Mass1116.45
IUPAC Name[(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
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/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65-/m1/s1
InChIKeyBMOCPFSUDMFSQP-SWRFDFTPSA-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 [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 134878597) is [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](Sc2ccccc2)O[C@@H]1CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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-SWRFDFTPSA-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/t56-,57-,58-,59-,60+,61+,62-,63-,64+,65-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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?
[(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 [(2R,3R,4S,5R,6R)-2-[[(2S,3R,4S,5R,6R)-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 134878597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).