(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol

C44H57N3O3 — CID 140800620

IUPAC(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C44H57N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-42(49-35-37-26-17-13-18-27-37)43(48)41(46-47-45)36-50-44(38-28-19-14-20-29-38,39-30-21-15-22-31-39)40-32-23-16-24-33-40/h13-24,26-33,41-43,48H,2-12,25,34-36H2,1H3/t41-,42+,43-/m0/s1
InChIKeyIVRADHHLUFKZHR-RAVMBVKJSA-N
MW675.96 g/mol
LogP11.71
Rot. Bonds25

About (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol

(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol (PubChem CID 140800620) has the molecular formula C44H57N3O3 and a molecular weight of 675.96 g/mol. Its IUPAC name is (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol
PubChem CID140800620
Molecular FormulaC44H57N3O3
Molecular Weight675.96 g/mol
Exact Mass675.44
IUPAC Name(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C44H57N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-42(49-35-37-26-17-13-18-27-37)43(48)41(46-47-45)36-50-44(38-28-19-14-20-29-38,39-30-21-15-22-31-39)40-32-23-16-24-33-40/h13-24,26-33,41-43,48H,2-12,25,34-36H2,1H3/t41-,42+,43-/m0/s1
InChIKeyIVRADHHLUFKZHR-RAVMBVKJSA-N
XLogP11.71
TPSA87.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.96
LogP ≤ 511.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
[(2R,3R,4S)-4-azido-2,5-bis(phenylmethoxy)-1-trityloxypentan-3-yl]oxymethylbenzene
CID 10996058
1-trityloxyoctadecan-2-ol
CID 10436974
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
CID 46856229
(2R,3S,4S,5R)-2,5-didecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631148
(2R,3S,4S,5R)-2,5-dioctadecoxy-1,6-ditrityloxyhexane-3,4-diol
CID 88631205
N-[(2S,3S,4R)-3,4-bis(phenylmethoxy)-1-trityloxyoctadecan-2-yl]pentacosane-1-sulfonamide
CID 139902688
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
(2S,3S,4R)-2-azido-1-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-phenylmethoxybutoxy]-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
CID 91576922
1-phenylmethoxydecan-1-ol
CID 152749890
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol?
The IUPAC name of (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol (CID 140800620) is (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol.
What is the SMILES notation for (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol?
The canonical SMILES for (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)N=[N+]=[N-].
What is the InChIKey of (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol?
The InChIKey is IVRADHHLUFKZHR-RAVMBVKJSA-N. The full InChI is InChI=1S/C44H57N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-25-34-42(49-35-37-26-17-13-18-27-37)43(48)41(46-47-45)36-50-44(38-28-19-14-20-29-38,39-30-21-15-22-31-39)40-32-23-16-24-33-40/h13-24,26-33,41-43,48H,2-12,25,34-36H2,1H3/t41-,42+,43-/m0/s1.
What are the key properties of (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol?
(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol has a molecular weight of 675.96 g/mol, XLogP of 11.71, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol is sourced from PubChem (CID 140800620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).