(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one

C32H47N3O3 — CID 46856229

IUPAC(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CC[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C32H47N3O3/c1-2-3-4-5-6-7-8-9-10-17-22-30(36)23-24-32(38-26-29-20-15-12-16-21-29)31(34-35-33)27-37-25-28-18-13-11-14-19-28/h11-16,18-21,31-32H,2-10,17,22-27H2,1H3/t31-,32-/m0/s1
InChIKeyLVEBYQNCAZSIKN-ACHIHNKUSA-N
MW521.75 g/mol
LogP9.13
Rot. Bonds23

About (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one

(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one (PubChem CID 46856229) has the molecular formula C32H47N3O3 and a molecular weight of 521.75 g/mol. Its IUPAC name is (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one.

Molecular Properties

Compound Name(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
PubChem CID46856229
Molecular FormulaC32H47N3O3
Molecular Weight521.75 g/mol
Exact Mass521.36
IUPAC Name(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
SMILESCCCCCCCCCCCCC(=O)CC[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C32H47N3O3/c1-2-3-4-5-6-7-8-9-10-17-22-30(36)23-24-32(38-26-29-20-15-12-16-21-29)31(34-35-33)27-37-25-28-18-13-11-14-19-28/h11-16,18-21,31-32H,2-10,17,22-27H2,1H3/t31-,32-/m0/s1
InChIKeyLVEBYQNCAZSIKN-ACHIHNKUSA-N
XLogP9.13
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.75
LogP ≤ 59.13
H-Bond Donors ≤ 50
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

[(2R,3R)-2-azido-1-phenylmethoxyhexan-3-yl] acetate
CID 10108329
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
CID 102408830
(19R)-19-(phenylmethoxymethyl)octatriacontane-18,21-dione
CID 54519754
(2S,3S,4R)-2-azido-4-phenylmethoxy-1-trityloxyoctadecan-3-ol
CID 140800620
(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
N-[(2S,3S,4R)-1,3,4-tris(phenylmethoxy)octadecan-2-yl]tetracosanamide
CID 10373645
tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
CID 102013205
barium(2+);bis(5-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300082
(2S,3R)-3-phenylmethoxy-2-tetradecyloctadecanoic acid
CID 15977400
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one?
The IUPAC name of (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one (CID 46856229) is (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one.
What is the SMILES notation for (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one?
The canonical SMILES for (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one is CCCCCCCCCCCCC(=O)CC[C@H](OCc1ccccc1)[C@H](COCc1ccccc1)N=[N+]=[N-].
What is the InChIKey of (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one?
The InChIKey is LVEBYQNCAZSIKN-ACHIHNKUSA-N. The full InChI is InChI=1S/C32H47N3O3/c1-2-3-4-5-6-7-8-9-10-17-22-30(36)23-24-32(38-26-29-20-15-12-16-21-29)31(34-35-33)27-37-25-28-18-13-11-14-19-28/h11-16,18-21,31-32H,2-10,17,22-27H2,1H3/t31-,32-/m0/s1.
What are the key properties of (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one?
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one has a molecular weight of 521.75 g/mol, XLogP of 9.13, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one is sourced from PubChem (CID 46856229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).