[(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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C60H67FO12Si — CID 134878598

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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](F)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/C60H67FO12Si/c1-42(62)70-52-50(72-58(61)56(66-38-46-28-16-8-17-29-46)54(52)64-36-44-24-12-6-13-25-44)40-68-59-57(67-39-47-30-18-9-19-31-47)55(65-37-45-26-14-7-15-27-45)53(71-43(2)63)51(73-59)41-69-74(60(3,4)5,48-32-20-10-21-33-48)49-34-22-11-23-35-49/h6-35,50-59H,36-41H2,1-5H3/t50-,51-,52-,53-,54+,55+,56-,57-,58+,59+/m1/s1
InChIKeyBXSJOHSDXDQRBI-QKFQWIRVSA-N
MW1027.27 g/mol
LogP9.20
Rot. Bonds22

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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 134878598) has the molecular formula C60H67FO12Si and a molecular weight of 1027.27 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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
PubChem CID134878598
Molecular FormulaC60H67FO12Si
Molecular Weight1027.27 g/mol
Exact Mass1026.44
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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](F)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/C60H67FO12Si/c1-42(62)70-52-50(72-58(61)56(66-38-46-28-16-8-17-29-46)54(52)64-36-44-24-12-6-13-25-44)40-68-59-57(67-39-47-30-18-9-19-31-47)55(65-37-45-26-14-7-15-27-45)53(71-43(2)63)51(73-59)41-69-74(60(3,4)5,48-32-20-10-21-33-48)49-34-22-11-23-35-49/h6-35,50-59H,36-41H2,1-5H3/t50-,51-,52-,53-,54+,55+,56-,57-,58+,59+/m1/s1
InChIKeyBXSJOHSDXDQRBI-QKFQWIRVSA-N
XLogP9.20
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.27
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate with MolForge

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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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 134878598) 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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](F)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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?
The InChIKey is BXSJOHSDXDQRBI-QKFQWIRVSA-N. The full InChI is InChI=1S/C60H67FO12Si/c1-42(62)70-52-50(72-58(61)56(66-38-46-28-16-8-17-29-46)54(52)64-36-44-24-12-6-13-25-44)40-68-59-57(67-39-47-30-18-9-19-31-47)55(65-37-45-26-14-7-15-27-45)53(71-43(2)63)51(73-59)41-69-74(60(3,4)5,48-32-20-10-21-33-48)49-34-22-11-23-35-49/h6-35,50-59H,36-41H2,1-5H3/t50-,51-,52-,53-,54+,55+,56-,57-,58+,59+/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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 1027.27 g/mol, XLogP of 9.20, 22 rotatable bonds, 0 hydrogen bond donors, and 12 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]-6-fluoro-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 134878598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).