(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol

C46H56O5Si — CID 11542185

IUPAC(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
SMILESC[C@H]([C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H56O5Si/c1-36(31-48-32-38-21-11-6-12-22-38)44(49-33-39-23-13-7-14-24-39)37(2)45(50-34-40-25-15-8-16-26-40)43(47)35-51-52(46(3,4)5,41-27-17-9-18-28-41)42-29-19-10-20-30-42/h6-30,36-37,43-45,47H,31-35H2,1-5H3/t36-,37+,43-,44-,45-/m0/s1
InChIKeyKKALVWKYTGHNLN-XRSPAEAASA-N
MW717.04 g/mol
LogP8.58
Rot. Bonds19

About (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol

(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol (PubChem CID 11542185) has the molecular formula C46H56O5Si and a molecular weight of 717.04 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
PubChem CID11542185
Molecular FormulaC46H56O5Si
Molecular Weight717.04 g/mol
Exact Mass716.39
IUPAC Name(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol
SMILESC[C@H]([C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C46H56O5Si/c1-36(31-48-32-38-21-11-6-12-22-38)44(49-33-39-23-13-7-14-24-39)37(2)45(50-34-40-25-15-8-16-26-40)43(47)35-51-52(46(3,4)5,41-27-17-9-18-28-41)42-29-19-10-20-30-42/h6-30,36-37,43-45,47H,31-35H2,1-5H3/t36-,37+,43-,44-,45-/m0/s1
InChIKeyKKALVWKYTGHNLN-XRSPAEAASA-N
XLogP8.58
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.04
LogP ≤ 58.58
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

tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-4-phenylmethoxybutan-2-ol
CID 140879334
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
CID 135008819
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
(2R,5R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6-methyl-2-phenylmethoxyheptan-3-one
CID 102309188
(E,2R,3S,4R,8S)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-3-phenylmethoxynon-5-ene-1,7-diol
CID 135008817
(E,2S,3R,4R,8S)-9-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-3-phenylmethoxynon-5-ene-1,7-diol
CID 102175420
(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-4-(2,4-diiodo-1H-imidazol-5-yl)-3,4-bis(phenylmethoxy)butan-2-ol
CID 101337444
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol?
The IUPAC name of (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol (CID 11542185) is (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol?
The canonical SMILES for (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol is C[C@H]([C@@H](OCc1ccccc1)[C@@H](C)COCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol?
The InChIKey is KKALVWKYTGHNLN-XRSPAEAASA-N. The full InChI is InChI=1S/C46H56O5Si/c1-36(31-48-32-38-21-11-6-12-22-38)44(49-33-39-23-13-7-14-24-39)37(2)45(50-34-40-25-15-8-16-26-40)43(47)35-51-52(46(3,4)5,41-27-17-9-18-28-41)42-29-19-10-20-30-42/h6-30,36-37,43-45,47H,31-35H2,1-5H3/t36-,37+,43-,44-,45-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol?
(2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol has a molecular weight of 717.04 g/mol, XLogP of 8.58, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-1-[tert-butyl(diphenyl)silyl]oxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptan-2-ol is sourced from PubChem (CID 11542185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).