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

C40H56O6Si — CID 57327157

IUPACethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C40H56O6Si/c1-7-44-38(42)28-32(41)27-37-40(5,6)25-23-33(45-37)29-34(24-26-43-30-31-17-11-8-12-18-31)46-47(39(2,3)4,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-22,32-34,37,41H,7,23-30H2,1-6H3/t32-,33+,34+,37+/m1/s1
InChIKeyMVCSVHLRJXHQSB-ZERKYRJWSA-N
MW660.97 g/mol
LogP7.21
Rot. Bonds16

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

ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate (PubChem CID 57327157) has the molecular formula C40H56O6Si and a molecular weight of 660.97 g/mol. Its IUPAC name is ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate
PubChem CID57327157
Molecular FormulaC40H56O6Si
Molecular Weight660.97 g/mol
Exact Mass660.38
IUPAC Nameethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate
SMILESCCOC(=O)C[C@H](O)C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C
InChIInChI=1S/C40H56O6Si/c1-7-44-38(42)28-32(41)27-37-40(5,6)25-23-33(45-37)29-34(24-26-43-30-31-17-11-8-12-18-31)46-47(39(2,3)4,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-22,32-34,37,41H,7,23-30H2,1-6H3/t32-,33+,34+,37+/m1/s1
InChIKeyMVCSVHLRJXHQSB-ZERKYRJWSA-N
XLogP7.21
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.97
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate?
The IUPAC name of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate (CID 57327157) is ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate?
The canonical SMILES for ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate is CCOC(=O)C[C@H](O)C[C@@H]1O[C@H](C[C@H](CCOCc2ccccc2)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCC1(C)C.
What is the InChIKey of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate?
The InChIKey is MVCSVHLRJXHQSB-ZERKYRJWSA-N. The full InChI is InChI=1S/C40H56O6Si/c1-7-44-38(42)28-32(41)27-37-40(5,6)25-23-33(45-37)29-34(24-26-43-30-31-17-11-8-12-18-31)46-47(39(2,3)4,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-22,32-34,37,41H,7,23-30H2,1-6H3/t32-,33+,34+,37+/m1/s1.
What are the key properties of ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate?
ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate has a molecular weight of 660.97 g/mol, XLogP of 7.21, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(2S,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 57327157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).