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

C25H34O5Si — CID 71489705

IUPAC2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid
SMILESCC(C)(C)[Si](OCC[C@H]1C[C@H](O)C[C@H](CC(=O)O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O5Si/c1-25(2,3)31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)29-15-14-20-16-19(26)17-21(30-20)18-24(27)28/h4-13,19-21,26H,14-18H2,1-3H3,(H,27,28)/t19-,20-,21+/m0/s1
InChIKeyKMPNXCFEHPAHRK-PCCBWWKXSA-N
MW442.63 g/mol
LogP3.34
Rot. Bonds8

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

2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid (PubChem CID 71489705) has the molecular formula C25H34O5Si and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid
PubChem CID71489705
Molecular FormulaC25H34O5Si
Molecular Weight442.63 g/mol
Exact Mass442.22
IUPAC Name2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid
SMILESCC(C)(C)[Si](OCC[C@H]1C[C@H](O)C[C@H](CC(=O)O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H34O5Si/c1-25(2,3)31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)29-15-14-20-16-19(26)17-21(30-20)18-24(27)28/h4-13,19-21,26H,14-18H2,1-3H3,(H,27,28)/t19-,20-,21+/m0/s1
InChIKeyKMPNXCFEHPAHRK-PCCBWWKXSA-N
XLogP3.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R,6R,7R)-6-[tert-butyl(diphenyl)silyl]oxy-7,8-dihydroxyoctan-4-yl] hex-5-enoate
CID 134938019
tert-butyl (5S)-6-tert-butyldiphenylsilyloxy-5-hydroxy-3-oxohexanoate
CID 11984446
(3R)-4-[(2S,6R)-6-[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 89570696
2-[(2S,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-methyloxolan-2-yl]acetic acid
CID 172751639
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(iodomethyl)oxan-2-one
CID 14110585
(4R,6S)-4-[tert-butyl(diphenyl)silyl]oxy-6-(hydroxymethyl)oxan-2-one
CID 16098125
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-3,5-dimethyloxan-2-one
CID 10960866
methyl 2-[(2R,3S,5S)-3-[tert-butyl(diphenyl)silyl]oxy-5-[(1R)-1-methoxyethyl]oxolan-2-yl]acetate
CID 10961482
ethyl (2R,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-2,4-dimethylpentanoate
CID 11122835
(3R,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4-dihydroxyoxan-2-one
CID 11440980
6-(tert-Butyldiphenylsilanyloxy)-2-methylpropenyl]-4-hydroxy-5-methyltetrahydro-pyran-2-one
CID 11517779

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid (CID 71489705) is 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid is CC(C)(C)[Si](OCC[C@H]1C[C@H](O)C[C@H](CC(=O)O)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid?
The InChIKey is KMPNXCFEHPAHRK-PCCBWWKXSA-N. The full InChI is InChI=1S/C25H34O5Si/c1-25(2,3)31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)29-15-14-20-16-19(26)17-21(30-20)18-24(27)28/h4-13,19-21,26H,14-18H2,1-3H3,(H,27,28)/t19-,20-,21+/m0/s1.
What are the key properties of 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid?
2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid has a molecular weight of 442.63 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxyoxan-2-yl]acetic acid is sourced from PubChem (CID 71489705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).