(2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid

C26H37O8PSi — CID 87322156

IUPAC(2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](C[C@@H](CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H37O8PSi/c1-26(2,3)36(4,5)34-23(25(29)30)16-22(24(27)28)19-35(31,32-17-20-12-8-6-9-13-20)33-18-21-14-10-7-11-15-21/h6-15,22-23H,16-19H2,1-5H3,(H,27,28)(H,29,30)/t22-,23+/m0/s1
InChIKeyHXOJEJDCUAUQPU-XZOQPEGZSA-N
MW536.63 g/mol
LogP6.18
Rot. Bonds14

About (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid

(2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid (PubChem CID 87322156) has the molecular formula C26H37O8PSi and a molecular weight of 536.63 g/mol. Its IUPAC name is (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid.

Molecular Properties

Compound Name(2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid
PubChem CID87322156
Molecular FormulaC26H37O8PSi
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name(2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](C[C@@H](CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O)C(=O)O
InChIInChI=1S/C26H37O8PSi/c1-26(2,3)36(4,5)34-23(25(29)30)16-22(24(27)28)19-35(31,32-17-20-12-8-6-9-13-20)33-18-21-14-10-7-11-15-21/h6-15,22-23H,16-19H2,1-5H3,(H,27,28)(H,29,30)/t22-,23+/m0/s1
InChIKeyHXOJEJDCUAUQPU-XZOQPEGZSA-N
XLogP6.18
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid?
The IUPAC name of (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid (CID 87322156) is (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid.
What is the SMILES notation for (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid?
The canonical SMILES for (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid is CC(C)(C)[Si](C)(C)O[C@H](C[C@@H](CP(=O)(OCc1ccccc1)OCc1ccccc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid?
The InChIKey is HXOJEJDCUAUQPU-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H37O8PSi/c1-26(2,3)36(4,5)34-23(25(29)30)16-22(24(27)28)19-35(31,32-17-20-12-8-6-9-13-20)33-18-21-14-10-7-11-15-21/h6-15,22-23H,16-19H2,1-5H3,(H,27,28)(H,29,30)/t22-,23+/m0/s1.
What are the key properties of (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid?
(2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid has a molecular weight of 536.63 g/mol, XLogP of 6.18, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-[bis(phenylmethoxy)phosphorylmethyl]-4-[tert-butyl(dimethyl)silyl]oxypentanedioic acid is sourced from PubChem (CID 87322156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).