[3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate

C32H36N6O11S — CID 118686105

IUPAC[3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(N=[N+]=[N-])C(Sc3ccc(C)cc3)OC3COC(c4ccccc4)OC32)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H36N6O11S/c1-16-10-12-21(13-11-16)50-32-25(36-38-34)29(27-23(47-32)15-43-30(48-27)20-8-6-5-7-9-20)49-31-24(35-37-33)28(45-19(4)41)26(44-18(3)40)22(46-31)14-42-17(2)39/h5-13,22-32H,14-15H2,1-4H3
InChIKeyMHQQDLICYFRWTQ-UHFFFAOYSA-N
MW712.74 g/mol
LogP4.82
Rot. Bonds11

About [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate

[3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate (PubChem CID 118686105) has the molecular formula C32H36N6O11S and a molecular weight of 712.74 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate
PubChem CID118686105
Molecular FormulaC32H36N6O11S
Molecular Weight712.74 g/mol
Exact Mass712.22
IUPAC Name[3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC2C(N=[N+]=[N-])C(Sc3ccc(C)cc3)OC3COC(c4ccccc4)OC32)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C32H36N6O11S/c1-16-10-12-21(13-11-16)50-32-25(36-38-34)29(27-23(47-32)15-43-30(48-27)20-8-6-5-7-9-20)49-31-24(35-37-33)28(45-19(4)41)26(44-18(3)40)22(46-31)14-42-17(2)39/h5-13,22-32H,14-15H2,1-4H3
InChIKeyMHQQDLICYFRWTQ-UHFFFAOYSA-N
XLogP4.82
TPSA222.57 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.74
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate (CID 118686105) is [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(OC2C(N=[N+]=[N-])C(Sc3ccc(C)cc3)OC3COC(c4ccccc4)OC32)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?
The InChIKey is MHQQDLICYFRWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O11S/c1-16-10-12-21(13-11-16)50-32-25(36-38-34)29(27-23(47-32)15-43-30(48-27)20-8-6-5-7-9-20)49-31-24(35-37-33)28(45-19(4)41)26(44-18(3)40)22(46-31)14-42-17(2)39/h5-13,22-32H,14-15H2,1-4H3.
What are the key properties of [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate has a molecular weight of 712.74 g/mol, XLogP of 4.82, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-azido-6-[[7-azido-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 118686105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).