[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C44H47N3O11 — CID 160614216

IUPAC[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCC1C2OC(c3ccccc3)OCC2OC(OC2C(COCc3ccccc3)OC(OCCN=[N+]=[N-])C(OC(=O)c3ccccc3)C2C)C1OC(=O)c1ccccc1
InChIInChI=1S/C44H47N3O11/c1-28-36(34(26-50-25-30-15-7-3-8-16-30)53-43(51-24-23-46-47-45)38(28)55-40(48)31-17-9-4-10-18-31)58-44-39(56-41(49)32-19-11-5-12-20-32)29(2)37-35(54-44)27-52-42(57-37)33-21-13-6-14-22-33/h3-22,28-29,34-39,42-44H,23-27H2,1-2H3
InChIKeyRFWMNAZSRVVQOA-UHFFFAOYSA-N
MW793.87 g/mol
LogP7.20
Rot. Bonds15

About [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 160614216) has the molecular formula C44H47N3O11 and a molecular weight of 793.87 g/mol. Its IUPAC name is [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

Compound Name[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
PubChem CID160614216
Molecular FormulaC44H47N3O11
Molecular Weight793.87 g/mol
Exact Mass793.32
IUPAC Name[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
SMILESCC1C2OC(c3ccccc3)OCC2OC(OC2C(COCc3ccccc3)OC(OCCN=[N+]=[N-])C(OC(=O)c3ccccc3)C2C)C1OC(=O)c1ccccc1
InChIInChI=1S/C44H47N3O11/c1-28-36(34(26-50-25-30-15-7-3-8-16-30)53-43(51-24-23-46-47-45)38(28)55-40(48)31-17-9-4-10-18-31)58-44-39(56-41(49)32-19-11-5-12-20-32)29(2)37-35(54-44)27-52-42(57-37)33-21-13-6-14-22-33/h3-22,28-29,34-39,42-44H,23-27H2,1-2H3
InChIKeyRFWMNAZSRVVQOA-UHFFFAOYSA-N
XLogP7.20
TPSA165.97 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.87
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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,4aR,6S,7R,8S,8aS)-6-[(2R,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-6-(3-azidopropoxy)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-7-benzoyloxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 23659542
[(6R,8S,8aS)-6-[(3S,4S,6R)-5-benzoyloxy-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-2-ethyl-4-methyloxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 122579206
[(2S,4S,5R)-2-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[[(6R,8R,8aS)-6-[(3S,4R,6S)-6-[(3S,4R,6R)-6-(5-azidopentoxy)-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2S,4R,5S)-5-[(2S,4S,5R)-3-benzoyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-4-methyl-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 160547257
[(6S,8S,8aR)-8-[(4-methoxyphenyl)methoxy]-6-[(3S,4S,6R)-5-methyl-4,6-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 146030921
[(2S,3R,4S,5R,6R)-5-[(2S,3S,4S,5R,6R)-5-[[(2R,4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4S,5S,6S)-6-[(2R,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6S)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 71761998
[(2R,4S,5R)-2-[(2R,4S,5R)-2-[[(6S,8S,8aR)-6-[(2R,4S,5S)-2-[(2S,4S,5S)-2-(5-azidopentoxy)-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]oxy-7-butoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dibutoxy-6-ethyloxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 163817071
[(2R,3R,4S,5R,6R)-2-(2-azidoethoxy)-3-benzoyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-4-yl] benzoate
CID 175255081
[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 100922789
[(2S,3S,6R)-3-[[(4aS,6S,8aS)-7,8-dimethyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-benzoyloxy-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate;(2S,3S,6S)-2-(hydroxymethyl)-6-[(2S,3S,6R)-5-methoxy-2-(methoxymethyl)-4-methyl-6-[(3S,4R,6S)-4,5,6-trimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 123875536
[(4aR,6S,7R,8S,8aS)-7-acetyloxy-6-[(2R,3S,4R,5R,6R)-6-[2-(2-azidoethoxy)ethoxy]-5-(1,3-dioxoisoindol-2-yl)-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] acetate
CID 100922794
[(2R,3R,4S,5R,6S)-2-[[(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]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 102371933
[(2S,4aR,6R,7R,8S,8aS)-8-[(2S,3R,4R,5R,6R)-3-azido-4-hydroxy-6-(hydroxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-2-phenyl-6-(2-trimethylsilylethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
CID 71518955

Frequently Asked Questions

What is the IUPAC name of [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The IUPAC name of [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 160614216) is [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.
What is the SMILES notation for [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The canonical SMILES for [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CC1C2OC(c3ccccc3)OCC2OC(OC2C(COCc3ccccc3)OC(OCCN=[N+]=[N-])C(OC(=O)c3ccccc3)C2C)C1OC(=O)c1ccccc1.
What is the InChIKey of [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
The InChIKey is RFWMNAZSRVVQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N3O11/c1-28-36(34(26-50-25-30-15-7-3-8-16-30)53-43(51-24-23-46-47-45)38(28)55-40(48)31-17-9-4-10-18-31)58-44-39(56-41(49)32-19-11-5-12-20-32)29(2)37-35(54-44)27-52-42(57-37)33-21-13-6-14-22-33/h3-22,28-29,34-39,42-44H,23-27H2,1-2H3.
What are the key properties of [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?
[6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 793.87 g/mol, XLogP of 7.20, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(2-azidoethoxy)-5-benzoyloxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 160614216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).