5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate

C19H30O5Si — CID 134942485

IUPAC5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate
SMILESCOC(=O)C[C@@H](CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O5Si/c1-19(2,3)25(5,6)24-16(12-17(20)22-4)13-18(21)23-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3/t16-/m0/s1
InChIKeyZOQFUNYDXWLRLD-INIZCTEOSA-N
MW366.53 g/mol
LogP4.07
Rot. Bonds8

About 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate

5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate (PubChem CID 134942485) has the molecular formula C19H30O5Si and a molecular weight of 366.53 g/mol. Its IUPAC name is 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate
PubChem CID134942485
Molecular FormulaC19H30O5Si
Molecular Weight366.53 g/mol
Exact Mass366.19
IUPAC Name5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate
SMILESCOC(=O)C[C@@H](CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H30O5Si/c1-19(2,3)25(5,6)24-16(12-17(20)22-4)13-18(21)23-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3/t16-/m0/s1
InChIKeyZOQFUNYDXWLRLD-INIZCTEOSA-N
XLogP4.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
The IUPAC name of 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate (CID 134942485) is 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate is COC(=O)C[C@@H](CC(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
The InChIKey is ZOQFUNYDXWLRLD-INIZCTEOSA-N. The full InChI is InChI=1S/C19H30O5Si/c1-19(2,3)25(5,6)24-16(12-17(20)22-4)13-18(21)23-14-15-10-8-7-9-11-15/h7-11,16H,12-14H2,1-6H3/t16-/m0/s1.
What are the key properties of 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate?
5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate has a molecular weight of 366.53 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxypentanedioate is sourced from PubChem (CID 134942485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).