(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid

C33H44O6Si — CID 10840693

IUPAC(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H44O6Si/c1-33(2,3)40(4,5)39-29(25-36-22-26-15-9-6-10-16-26)21-30(37-23-27-17-11-7-12-18-27)31(32(34)35)38-24-28-19-13-8-14-20-28/h6-20,29-31H,21-25H2,1-5H3,(H,34,35)/t29-,30-,31+/m0/s1
InChIKeyYUARLBDJNVFVJM-RWSKJCERSA-N
MW564.80 g/mol
LogP7.24
Rot. Bonds16

About (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid

(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid (PubChem CID 10840693) has the molecular formula C33H44O6Si and a molecular weight of 564.80 g/mol. Its IUPAC name is (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid.

Molecular Properties

Compound Name(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid
PubChem CID10840693
Molecular FormulaC33H44O6Si
Molecular Weight564.80 g/mol
Exact Mass564.29
IUPAC Name(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)O
InChIInChI=1S/C33H44O6Si/c1-33(2,3)40(4,5)39-29(25-36-22-26-15-9-6-10-16-26)21-30(37-23-27-17-11-7-12-18-27)31(32(34)35)38-24-28-19-13-8-14-20-28/h6-20,29-31H,21-25H2,1-5H3,(H,34,35)/t29-,30-,31+/m0/s1
InChIKeyYUARLBDJNVFVJM-RWSKJCERSA-N
XLogP7.24
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.80
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tribenzyl citrate
CID 220016
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Benzyl 2,3,4-tri-O-benzyl-D-glucopyranosyluronate
CID 87960890
(3S,4R,5R)-3,4-dihydroxy-5-methyl-6-(phenylmethoxymethyl)oxan-2-one
CID 44289221
3,4,5-Tribenzyloxy-6-(benzyloxymethyl)tetrahydropyran-2-one
CID 4585508
(2S,3S,5R)-5-(benzyloxy)-3-((tert-butyldimethylsilyl)oxy)-2-hexylhexadecanoic acid
CID 10348166
(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyltetrahydro-2H-pyran-2-one
CID 10432954
2,3,4,6-tetra-O-benzyl-D-glucose
CID 10940501
2,3,4,6-Tetra-O-benzyl-D-galactono-1,5-lactone
CID 11060569
Benzyl 2,3,4-Tri-O-benzyl-D-glucuronate
CID 11114368
2,3,4-Tri-o-benzyl-l-rhamnono-1,5-lactone
CID 11154709
ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid?
The IUPAC name of (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid (CID 10840693) is (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid.
What is the SMILES notation for (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid?
The canonical SMILES for (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid is CC(C)(C)[Si](C)(C)O[C@H](COCc1ccccc1)C[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)C(=O)O.
What is the InChIKey of (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid?
The InChIKey is YUARLBDJNVFVJM-RWSKJCERSA-N. The full InChI is InChI=1S/C33H44O6Si/c1-33(2,3)40(4,5)39-29(25-36-22-26-15-9-6-10-16-26)21-30(37-23-27-17-11-7-12-18-27)31(32(34)35)38-24-28-19-13-8-14-20-28/h6-20,29-31H,21-25H2,1-5H3,(H,34,35)/t29-,30-,31+/m0/s1.
What are the key properties of (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid?
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid has a molecular weight of 564.80 g/mol, XLogP of 7.24, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanoic acid is sourced from PubChem (CID 10840693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).