methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate

C50H74O8Si3 — CID 164665839

IUPACmethyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C50H74O8Si3/c1-48(2,3)59(11,12)57-44(45(55-36-39-29-21-16-22-30-39)43(51)46(47(52)53-10)58-60(13,14)49(4,5)6)42(54-35-38-27-19-15-20-28-38)37-56-61(50(7,8)9,40-31-23-17-24-32-40)41-33-25-18-26-34-41/h15-34,42-46,51H,35-37H2,1-14H3/t42-,43+,44-,45+,46+/m1/s1
InChIKeyCEXNVPKZHRONEZ-GYNXGUMWSA-N
MW887.39 g/mol
LogP10.05
Rot. Bonds20

About methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate

methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate (PubChem CID 164665839) has the molecular formula C50H74O8Si3 and a molecular weight of 887.39 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate
PubChem CID164665839
Molecular FormulaC50H74O8Si3
Molecular Weight887.39 g/mol
Exact Mass886.47
IUPAC Namemethyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate
SMILESCOC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1
InChIInChI=1S/C50H74O8Si3/c1-48(2,3)59(11,12)57-44(45(55-36-39-29-21-16-22-30-39)43(51)46(47(52)53-10)58-60(13,14)49(4,5)6)42(54-35-38-27-19-15-20-28-38)37-56-61(50(7,8)9,40-31-23-17-24-32-40)41-33-25-18-26-34-41/h15-34,42-46,51H,35-37H2,1-14H3/t42-,43+,44-,45+,46+/m1/s1
InChIKeyCEXNVPKZHRONEZ-GYNXGUMWSA-N
XLogP10.05
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.39
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate (CID 164665839) is methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate is COC(=O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](OCc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCc1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate?
The InChIKey is CEXNVPKZHRONEZ-GYNXGUMWSA-N. The full InChI is InChI=1S/C50H74O8Si3/c1-48(2,3)59(11,12)57-44(45(55-36-39-29-21-16-22-30-39)43(51)46(47(52)53-10)58-60(13,14)49(4,5)6)42(54-35-38-27-19-15-20-28-38)37-56-61(50(7,8)9,40-31-23-17-24-32-40)41-33-25-18-26-34-41/h15-34,42-46,51H,35-37H2,1-14H3/t42-,43+,44-,45+,46+/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate?
methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate has a molecular weight of 887.39 g/mol, XLogP of 10.05, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4,6-bis(phenylmethoxy)heptanoate is sourced from PubChem (CID 164665839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).