ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate

C38H50O6Si — CID 11157935

IUPACethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C[C@H]1CCC[C@@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C38H50O6Si/c1-5-42-37(40)27-31(39)26-32-18-15-19-33(43-32)28-34(24-25-41-29-30-16-9-6-10-17-30)44-45(38(2,3)4,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-14,16-17,20-23,32-34H,5,15,18-19,24-29H2,1-4H3/t32-,33+,34+/m1/s1
InChIKeyMAVUTTDNCBJJLA-WKNISULPSA-N
MW630.90 g/mol
LogP6.78
Rot. Bonds16

About ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate

ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate (PubChem CID 11157935) has the molecular formula C38H50O6Si and a molecular weight of 630.90 g/mol. Its IUPAC name is ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate
PubChem CID11157935
Molecular FormulaC38H50O6Si
Molecular Weight630.90 g/mol
Exact Mass630.34
IUPAC Nameethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)C[C@H]1CCC[C@@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1
InChIInChI=1S/C38H50O6Si/c1-5-42-37(40)27-31(39)26-32-18-15-19-33(43-32)28-34(24-25-41-29-30-16-9-6-10-17-30)44-45(38(2,3)4,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-14,16-17,20-23,32-34H,5,15,18-19,24-29H2,1-4H3/t32-,33+,34+/m1/s1
InChIKeyMAVUTTDNCBJJLA-WKNISULPSA-N
XLogP6.78
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.90
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-difluoro-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 58004513
ethyl 2,2-difluoro-2-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 16050344
[(2R,4S,6S)-2-[(2S,4S,6S)-6-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-2-methylnonyl]-6-(2-phenylmethoxyethyl)oxan-4-yl] 2,2,2-trifluoroacetate
CID 24828359
ethyl 2,2-difluoro-2-[(2R,4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102089164
ethyl 2,2-difluoro-2-[(4S,5R,6R)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 134833305
bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury
CID 134880847
ethyl 2,2-difluoro-2-[(2R,4S,5S)-3-oxo-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135003927
ethyl 2,2-difluoro-2-[(2R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010459
ethyl 2,2-difluoro-2-[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010460
ethyl 2,2-difluoro-2-[(4S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010461
ethyl 2,2-difluoro-2-[(2S,3S,4S,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010463
ethyl 2,2-difluoro-2-[(2S,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 135010502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate (CID 11157935) is ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate is CCOC(=O)CC(=O)C[C@H]1CCC[C@@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.
What is the InChIKey of ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate?
The InChIKey is MAVUTTDNCBJJLA-WKNISULPSA-N. The full InChI is InChI=1S/C38H50O6Si/c1-5-42-37(40)27-31(39)26-32-18-15-19-33(43-32)28-34(24-25-41-29-30-16-9-6-10-17-30)44-45(38(2,3)4,35-20-11-7-12-21-35)36-22-13-8-14-23-36/h6-14,16-17,20-23,32-34H,5,15,18-19,24-29H2,1-4H3/t32-,33+,34+/m1/s1.
What are the key properties of ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate?
ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate has a molecular weight of 630.90 g/mol, XLogP of 6.78, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate is sourced from PubChem (CID 11157935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).