(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane

C33H49N3O4 — CID 11192104

IUPAC(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H]1OC(c2ccc(OC)cc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C33H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38-25-27-18-15-14-16-19-27)32-30(35-36-34)26-39-33(40-32)28-21-23-29(37-2)24-22-28/h14-16,18-19,21-24,30-33H,3-13,17,20,25-26H2,1-2H3/t30-,31+,32-,33?/m0/s1
InChIKeyMVLONSIRQDBMPW-JSEVFZLASA-N
MW551.77 g/mol
LogP9.46
Rot. Bonds20

About (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane

(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane (PubChem CID 11192104) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane
PubChem CID11192104
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Name(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane
SMILESCCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H]1OC(c2ccc(OC)cc2)OC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C33H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38-25-27-18-15-14-16-19-27)32-30(35-36-34)26-39-33(40-32)28-21-23-29(37-2)24-22-28/h14-16,18-19,21-24,30-33H,3-13,17,20,25-26H2,1-2H3/t30-,31+,32-,33?/m0/s1
InChIKeyMVLONSIRQDBMPW-JSEVFZLASA-N
XLogP9.46
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]tridecyl]oxirane
CID 10406372
(3aR,5R,6S)-5-[(1R)-4-azido-1-phenylmethoxybutyl]-6-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 155647498
(2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentyl]oxirane
CID 24900146
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(2R,4aR,6R,7R,8R,8aR)-2-(4-methoxyphenyl)-6-methyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 97302296
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
(2R,4R)-4-[(1R,2S,3E)-3-methoxyimino-1,2-bis(phenylmethoxy)propyl]-2-phenyl-1,3-dioxan-5-ol
CID 10600695
[(2S,3S,4R)-1-[[(2R,4aR,6R,7S,8R,8aS)-7-azido-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-azido-3-benzoyloxyoctadecan-4-yl] benzoate
CID 11423129
(6S,8S,8aS)-6-[(2S,3S,4R)-2-azido-3,4-dibutoxyoctadecoxy]-7,8-dibutoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 122483652
(3S,4R)-4-[(4S,5S)-5-azido-2-phenyl-1,3-dioxan-4-yl]-3,4-dihydroxybutan-2-one
CID 11850624
(3R,4S,5S,6R)-2-[(2S,4R)-2-azido-3,4-bis[(4-methoxyphenyl)methoxy]octadecoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11854013
[(2R)-2-[(4R,5S)-2-(4-methoxyphenyl)-5-methyl-1,3-dioxan-4-yl]propyl]-triphenylphosphanium
CID 101220093

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane?
The IUPAC name of (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane (CID 11192104) is (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane.
What is the SMILES notation for (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane?
The canonical SMILES for (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane is CCCCCCCCCCCCCC[C@@H](OCc1ccccc1)[C@H]1OC(c2ccc(OC)cc2)OC[C@@H]1N=[N+]=[N-].
What is the InChIKey of (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane?
The InChIKey is MVLONSIRQDBMPW-JSEVFZLASA-N. The full InChI is InChI=1S/C33H49N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-31(38-25-27-18-15-14-16-19-27)32-30(35-36-34)26-39-33(40-32)28-21-23-29(37-2)24-22-28/h14-16,18-19,21-24,30-33H,3-13,17,20,25-26H2,1-2H3/t30-,31+,32-,33?/m0/s1.
What are the key properties of (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane?
(4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane has a molecular weight of 551.77 g/mol, XLogP of 9.46, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-azido-2-(4-methoxyphenyl)-4-[(1R)-1-phenylmethoxypentadecyl]-1,3-dioxane is sourced from PubChem (CID 11192104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).