(7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate

C21H23N3O7S — CID 4692362

IUPAC(7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OS(=O)(=O)c2ccc(C)cc2)C1N=[N+]=[N-]
InChIInChI=1S/C21H23N3O7S/c1-13-8-10-15(11-9-13)32(25,26)31-19-17(23-24-22)21(27-2)29-16-12-28-20(30-18(16)19)14-6-4-3-5-7-14/h3-11,16-21H,12H2,1-2H3
InChIKeyBGFLXDJWUSEZOP-UHFFFAOYSA-N
MW461.50 g/mol
LogP3.23
Rot. Bonds6

About (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate

(7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate (PubChem CID 4692362) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate
PubChem CID4692362
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name(7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate
SMILESCOC1OC2COC(c3ccccc3)OC2C(OS(=O)(=O)c2ccc(C)cc2)C1N=[N+]=[N-]
InChIInChI=1S/C21H23N3O7S/c1-13-8-10-15(11-9-13)32(25,26)31-19-17(23-24-22)21(27-2)29-16-12-28-20(30-18(16)19)14-6-4-3-5-7-14/h3-11,16-21H,12H2,1-2H3
InChIKeyBGFLXDJWUSEZOP-UHFFFAOYSA-N
XLogP3.23
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate?
The IUPAC name of (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate (CID 4692362) is (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate is COC1OC2COC(c3ccccc3)OC2C(OS(=O)(=O)c2ccc(C)cc2)C1N=[N+]=[N-].
What is the InChIKey of (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate?
The InChIKey is BGFLXDJWUSEZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-13-8-10-15(11-9-13)32(25,26)31-19-17(23-24-22)21(27-2)29-16-12-28-20(30-18(16)19)14-6-4-3-5-7-14/h3-11,16-21H,12H2,1-2H3.
What are the key properties of (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate?
(7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate has a molecular weight of 461.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 4692362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).