2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate

C28H50O9Si — CID 11017158

IUPAC2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O[C@H](C(C)C)[C@H](C=O)OC)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C28H50O9Si/c1-13-34-26(31)20(8)24(27(32)36-28(9,10)11)21(37-38(14-2,15-3)19(6)7)16-23(30)35-25(18(4)5)22(17-29)33-12/h17-19,21-22,25H,13-16H2,1-12H3/b24-20-/t21-,22+,25-/m1/s1
InChIKeyWXCLJWBTPZVKRU-SNLONAFUSA-N
MW558.79 g/mol
LogP5.16
Rot. Bonds16

About 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate

2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate (PubChem CID 11017158) has the molecular formula C28H50O9Si and a molecular weight of 558.79 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
PubChem CID11017158
Molecular FormulaC28H50O9Si
Molecular Weight558.79 g/mol
Exact Mass558.32
IUPAC Name2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate
SMILESCCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O[C@H](C(C)C)[C@H](C=O)OC)O[Si](CC)(CC)C(C)C
InChIInChI=1S/C28H50O9Si/c1-13-34-26(31)20(8)24(27(32)36-28(9,10)11)21(37-38(14-2,15-3)19(6)7)16-23(30)35-25(18(4)5)22(17-29)33-12/h17-19,21-22,25H,13-16H2,1-12H3/b24-20-/t21-,22+,25-/m1/s1
InChIKeyWXCLJWBTPZVKRU-SNLONAFUSA-N
XLogP5.16
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate (CID 11017158) is 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate is CCOC(=O)/C(C)=C(\C(=O)OC(C)(C)C)[C@@H](CC(=O)O[C@H](C(C)C)[C@H](C=O)OC)O[Si](CC)(CC)C(C)C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
The InChIKey is WXCLJWBTPZVKRU-SNLONAFUSA-N. The full InChI is InChI=1S/C28H50O9Si/c1-13-34-26(31)20(8)24(27(32)36-28(9,10)11)21(37-38(14-2,15-3)19(6)7)16-23(30)35-25(18(4)5)22(17-29)33-12/h17-19,21-22,25H,13-16H2,1-12H3/b24-20-/t21-,22+,25-/m1/s1.
What are the key properties of 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate?
2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate has a molecular weight of 558.79 g/mol, XLogP of 5.16, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-ethyl 4-O-[(2R,3R)-2-methoxy-4-methyl-1-oxopentan-3-yl] (Z,3R)-3-[diethyl(propan-2-yl)silyl]oxy-1-methylbut-1-ene-1,2,4-tricarboxylate is sourced from PubChem (CID 11017158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).