[4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate

C60H67N3O18 — CID 85423575

IUPAC[4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate
SMILESCOC1OC(COC2OC3COC(c4ccccc4)OC3C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2N=[N+]=[N-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C60H67N3O18/c1-37(64)74-51-47(78-59(67-4)56(76-39(3)66)54(51)75-38(2)65)36-73-58-48(62-63-61)52(50-46(77-58)35-72-57(80-50)44-28-18-9-19-29-44)81-60-55(71-33-43-26-16-8-17-27-43)53(70-32-42-24-14-7-15-25-42)49(69-31-41-22-12-6-13-23-41)45(79-60)34-68-30-40-20-10-5-11-21-40/h5-29,45-60H,30-36H2,1-4H3
InChIKeyZJGVTDGOKTZSBW-UHFFFAOYSA-N
MW1118.20 g/mol
LogP7.77
Rot. Bonds24

About [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate

[4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate (PubChem CID 85423575) has the molecular formula C60H67N3O18 and a molecular weight of 1118.20 g/mol. Its IUPAC name is [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate
PubChem CID85423575
Molecular FormulaC60H67N3O18
Molecular Weight1118.20 g/mol
Exact Mass1117.44
IUPAC Name[4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate
SMILESCOC1OC(COC2OC3COC(c4ccccc4)OC3C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2N=[N+]=[N-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C60H67N3O18/c1-37(64)74-51-47(78-59(67-4)56(76-39(3)66)54(51)75-38(2)65)36-73-58-48(62-63-61)52(50-46(77-58)35-72-57(80-50)44-28-18-9-19-29-44)81-60-55(71-33-43-26-16-8-17-27-43)53(70-32-42-24-14-7-15-25-42)49(69-31-41-22-12-6-13-23-41)45(79-60)34-68-30-40-20-10-5-11-21-40/h5-29,45-60H,30-36H2,1-4H3
InChIKeyZJGVTDGOKTZSBW-UHFFFAOYSA-N
XLogP7.77
TPSA238.42 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.20
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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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Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
The IUPAC name of [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate (CID 85423575) is [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate.
What is the SMILES notation for [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
The canonical SMILES for [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate is COC1OC(COC2OC3COC(c4ccccc4)OC3C(OC3OC(COCc4ccccc4)C(OCc4ccccc4)C(OCc4ccccc4)C3OCc3ccccc3)C2N=[N+]=[N-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
The InChIKey is ZJGVTDGOKTZSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H67N3O18/c1-37(64)74-51-47(78-59(67-4)56(76-39(3)66)54(51)75-38(2)65)36-73-58-48(62-63-61)52(50-46(77-58)35-72-57(80-50)44-28-18-9-19-29-44)81-60-55(71-33-43-26-16-8-17-27-43)53(70-32-42-24-14-7-15-25-42)49(69-31-41-22-12-6-13-23-41)45(79-60)34-68-30-40-20-10-5-11-21-40/h5-29,45-60H,30-36H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate?
[4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate has a molecular weight of 1118.20 g/mol, XLogP of 7.77, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-2-[[7-azido-2-phenyl-8-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxymethyl]-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 85423575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).