(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol

C26H45N3O2 — CID 121337238

IUPAC(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](CC)N=[N+]=[N-]
InChIInChI=1S/C26H45N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-25(26(30)24(4-2)28-29-27)31-22-23-19-16-15-17-20-23/h15-17,19-20,24-26,30H,3-14,18,21-22H2,1-2H3/t24-,25+,26-/m0/s1
InChIKeyYWVWBIKQIAFTPY-NXCFDTQHSA-N
MW431.67 g/mol
LogP8.11
Rot. Bonds20

About (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol

(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol (PubChem CID 121337238) has the molecular formula C26H45N3O2 and a molecular weight of 431.67 g/mol. Its IUPAC name is (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol.

Molecular Properties

Compound Name(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
PubChem CID121337238
Molecular FormulaC26H45N3O2
Molecular Weight431.67 g/mol
Exact Mass431.35
IUPAC Name(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](CC)N=[N+]=[N-]
InChIInChI=1S/C26H45N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-25(26(30)24(4-2)28-29-27)31-22-23-19-16-15-17-20-23/h15-17,19-20,24-26,30H,3-14,18,21-22H2,1-2H3/t24-,25+,26-/m0/s1
InChIKeyYWVWBIKQIAFTPY-NXCFDTQHSA-N
XLogP8.11
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.67
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol
CID 140800620
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
CID 46856229
1-(2-phenylmethoxyoctadecan-3-yloxy)propan-1-ol
CID 54196752
(2S)-2-phenylmethoxyhenicosane-1,3-diol
CID 70526440
1-phenylmethoxydecan-1-ol
CID 152749890
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
(2S,3S)-2-butyl-3-phenylmethoxyoctanoic acid
CID 67274082
(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
7-methyl-6-phenylmethoxynonan-1-ol
CID 174832736
[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene
CID 72712286
[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene
CID 102525799

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol?
The IUPAC name of (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol (CID 121337238) is (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol.
What is the SMILES notation for (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol?
The canonical SMILES for (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](CC)N=[N+]=[N-].
What is the InChIKey of (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol?
The InChIKey is YWVWBIKQIAFTPY-NXCFDTQHSA-N. The full InChI is InChI=1S/C26H45N3O2/c1-3-5-6-7-8-9-10-11-12-13-14-18-21-25(26(30)24(4-2)28-29-27)31-22-23-19-16-15-17-20-23/h15-17,19-20,24-26,30H,3-14,18,21-22H2,1-2H3/t24-,25+,26-/m0/s1.
What are the key properties of (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol?
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol has a molecular weight of 431.67 g/mol, XLogP of 8.11, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol is sourced from PubChem (CID 121337238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).