(6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C23H27N3O4S — CID 70986029

IUPAC(6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCOC1C(N=[N+]=[N-])[C@@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C23H27N3O4S/c1-2-3-14-27-21-19(25-26-24)23(31-17-12-8-5-9-13-17)29-18-15-28-22(30-20(18)21)16-10-6-4-7-11-16/h4-13,18-23H,2-3,14-15H2,1H3/t18?,19?,20-,21?,22?,23-/m1/s1
InChIKeyYZLPDHLGUHBZBH-GVGICJIQSA-N
MW441.55 g/mol
LogP5.48
Rot. Bonds8

About (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 70986029) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID70986029
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name(6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCCCCOC1C(N=[N+]=[N-])[C@@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C23H27N3O4S/c1-2-3-14-27-21-19(25-26-24)23(31-17-12-8-5-9-13-17)29-18-15-28-22(30-20(18)21)16-10-6-4-7-11-16/h4-13,18-23H,2-3,14-15H2,1H3/t18?,19?,20-,21?,22?,23-/m1/s1
InChIKeyYZLPDHLGUHBZBH-GVGICJIQSA-N
XLogP5.48
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 70986029) is (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is CCCCOC1C(N=[N+]=[N-])[C@@H](Sc2ccccc2)OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is YZLPDHLGUHBZBH-GVGICJIQSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-3-14-27-21-19(25-26-24)23(31-17-12-8-5-9-13-17)29-18-15-28-22(30-20(18)21)16-10-6-4-7-11-16/h4-13,18-23H,2-3,14-15H2,1H3/t18?,19?,20-,21?,22?,23-/m1/s1.
What are the key properties of (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 441.55 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-7-azido-8-butoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 70986029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).