(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

C23H25N3O4S — CID 134866109

IUPAC(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CCSC1C(OCc2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C23H25N3O4S/c1-2-13-31-21-20(27-14-16-9-5-3-6-10-16)19-18(29-22(21)25-26-24)15-28-23(30-19)17-11-7-4-8-12-17/h2-12,18-23H,1,13-15H2/t18?,19-,20?,21?,22+,23?/m1/s1
InChIKeyHDWGJJXTFDVGTE-AYJUFKAOSA-N
MW439.54 g/mol
LogP5.01
Rot. Bonds8

About (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine

(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 134866109) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID134866109
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESC=CCSC1C(OCc2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C23H25N3O4S/c1-2-13-31-21-20(27-14-16-9-5-3-6-10-16)19-18(29-22(21)25-26-24)15-28-23(30-19)17-11-7-4-8-12-17/h2-12,18-23H,1,13-15H2/t18?,19-,20?,21?,22+,23?/m1/s1
InChIKeyHDWGJJXTFDVGTE-AYJUFKAOSA-N
XLogP5.01
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 134866109) is (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is C=CCSC1C(OCc2ccccc2)[C@@H]2OC(c3ccccc3)OCC2O[C@@H]1N=[N+]=[N-].
What is the InChIKey of (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is HDWGJJXTFDVGTE-AYJUFKAOSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-13-31-21-20(27-14-16-9-5-3-6-10-16)19-18(29-22(21)25-26-24)15-28-23(30-19)17-11-7-4-8-12-17/h2-12,18-23H,1,13-15H2/t18?,19-,20?,21?,22+,23?/m1/s1.
What are the key properties of (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 439.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-6-azido-2-phenyl-8-phenylmethoxy-7-prop-2-enylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 134866109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).