(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol

C26H39N3O5Si — CID 102160249

IUPAC(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol
SMILESCOc1ccc(COC[C@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](O)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H39N3O5Si/c1-26(2,3)35(5,6)34-19-24(30)25(33-17-20-10-8-7-9-11-20)23(28-29-27)18-32-16-21-12-14-22(31-4)15-13-21/h7-15,23-25,30H,16-19H2,1-6H3/t23-,24-,25-/m0/s1
InChIKeyXAOYVBAGPDQXDE-SDHOMARFSA-N
MW501.70 g/mol
LogP5.86
Rot. Bonds14

About (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol

(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol (PubChem CID 102160249) has the molecular formula C26H39N3O5Si and a molecular weight of 501.70 g/mol. Its IUPAC name is (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol.

Molecular Properties

Compound Name(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol
PubChem CID102160249
Molecular FormulaC26H39N3O5Si
Molecular Weight501.70 g/mol
Exact Mass501.27
IUPAC Name(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol
SMILESCOc1ccc(COC[C@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](O)CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C26H39N3O5Si/c1-26(2,3)35(5,6)34-19-24(30)25(33-17-20-10-8-7-9-11-20)23(28-29-27)18-32-16-21-12-14-22(31-4)15-13-21/h7-15,23-25,30H,16-19H2,1-6H3/t23-,24-,25-/m0/s1
InChIKeyXAOYVBAGPDQXDE-SDHOMARFSA-N
XLogP5.86
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.70
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-azido-1-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxybutan-2-ol
CID 10247403
(1R,2R)-1-azido-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)propan-2-ol
CID 10664705
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012
(2S,3R,4S,5R)-2-azido-3,4,6-tris(phenylmethoxy)hexane-1,5-diol
CID 102034824
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypent-4-en-2-ol
CID 101470111
(2S,3S)-3-azido-4-[tert-butyl(dimethyl)silyl]oxy-1-(3-methoxyphenoxy)butan-2-ol
CID 90032368
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734
(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
CID 102408830
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris(phenylmethoxy)hexan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102034826

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol?
The IUPAC name of (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol (CID 102160249) is (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol.
What is the SMILES notation for (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol?
The canonical SMILES for (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol is COc1ccc(COC[C@H](N=[N+]=[N-])[C@H](OCc2ccccc2)[C@@H](O)CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol?
The InChIKey is XAOYVBAGPDQXDE-SDHOMARFSA-N. The full InChI is InChI=1S/C26H39N3O5Si/c1-26(2,3)35(5,6)34-19-24(30)25(33-17-20-10-8-7-9-11-20)23(28-29-27)18-32-16-21-12-14-22(31-4)15-13-21/h7-15,23-25,30H,16-19H2,1-6H3/t23-,24-,25-/m0/s1.
What are the key properties of (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol?
(2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol has a molecular weight of 501.70 g/mol, XLogP of 5.86, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-azido-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypentan-2-ol is sourced from PubChem (CID 102160249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).