2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid

C31H48O5Si2 — CID 71489704

IUPAC2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](CC(=O)O)C1
InChIInChI=1S/C31H48O5Si2/c1-30(2,3)37(7,8)36-26-21-24(35-25(22-26)23-29(32)33)19-20-34-38(31(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,24-26H,19-23H2,1-8H3,(H,32,33)/t24-,25+,26-/m0/s1
InChIKeyYFJGULGDQZTLGX-NXCFDTQHSA-N
MW556.89 g/mol
LogP6.37
Rot. Bonds10

About 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid

2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid (PubChem CID 71489704) has the molecular formula C31H48O5Si2 and a molecular weight of 556.89 g/mol. Its IUPAC name is 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid
PubChem CID71489704
Molecular FormulaC31H48O5Si2
Molecular Weight556.89 g/mol
Exact Mass556.30
IUPAC Name2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](CC(=O)O)C1
InChIInChI=1S/C31H48O5Si2/c1-30(2,3)37(7,8)36-26-21-24(35-25(22-26)23-29(32)33)19-20-34-38(31(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,24-26H,19-23H2,1-8H3,(H,32,33)/t24-,25+,26-/m0/s1
InChIKeyYFJGULGDQZTLGX-NXCFDTQHSA-N
XLogP6.37
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.89
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid (CID 71489704) is 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid is CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid?
The InChIKey is YFJGULGDQZTLGX-NXCFDTQHSA-N. The full InChI is InChI=1S/C31H48O5Si2/c1-30(2,3)37(7,8)36-26-21-24(35-25(22-26)23-29(32)33)19-20-34-38(31(4,5)6,27-15-11-9-12-16-27)28-17-13-10-14-18-28/h9-18,24-26H,19-23H2,1-8H3,(H,32,33)/t24-,25+,26-/m0/s1.
What are the key properties of 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid?
2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid has a molecular weight of 556.89 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetic acid is sourced from PubChem (CID 71489704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).