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

C20H21N3O4S — CID 163994854

IUPAC(6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOC1[C@@H](N=[N+]=[N-])[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-24-18-16(22-23-21)17-15(26-20(18)28-14-10-6-3-7-11-14)12-25-19(27-17)13-8-4-2-5-9-13/h2-11,15-20H,12H2,1H3/t15?,16-,17-,18?,19?,20-/m0/s1
InChIKeyUDUCNNGLJNDITI-OYHAKKKBSA-N
MW399.47 g/mol
LogP4.31
Rot. Bonds5

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

(6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (PubChem CID 163994854) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.

Molecular Properties

Compound Name(6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
PubChem CID163994854
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
SMILESCOC1[C@@H](N=[N+]=[N-])[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-24-18-16(22-23-21)17-15(26-20(18)28-14-10-6-3-7-11-14)12-25-19(27-17)13-8-4-2-5-9-13/h2-11,15-20H,12H2,1H3/t15?,16-,17-,18?,19?,20-/m0/s1
InChIKeyUDUCNNGLJNDITI-OYHAKKKBSA-N
XLogP4.31
TPSA85.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 54.31
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine with MolForge

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Related Compounds

Uoxlcnzvjydkil-salivdarsa-
CID 21671334
(2R,4aR,6S,7S,8S,8aS)-8-azido-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21586038
(2R,4aS,6S,7R,8S,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934195
(2R,4aS,6S,7S,8R,8aR)-7-azido-8-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934464
(2R,4aS,7R,8R,8aS)-8-azido-6-fluoro-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934465
(2R,4aS,6S,7S,8R,8aS)-8-azido-7-fluoro-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134934720
(2S,4aR,6S,7R,8R,8aR)-6-fluoro-8-methyl-8-nitro-2-phenyl-7-phenylsulfanyl-2,3,4a,6,7,8a-hexahydropyrano[2,3-b][1,4]dioxine
CID 134936822
(6S,8aR)-6-[(3S,6R)-6-azido-2-[[4-[ditert-butyl(fluoro)silyl]phenyl]sulfanylmethyl]-4,5-dihydroxyoxan-3-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 138966340
(6S,8aS)-7-azido-6-methoxy-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 134831994
(4aR,6R,7S,8S,8aR)-7-butoxy-8-fluoro-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 90443541
(4aR,6S,7R,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137527047
(4aR,6S,8R,8aR)-7-azido-8-fluoro-6-(4-methylphenyl)sulfanyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 137531148

Frequently Asked Questions

What is the IUPAC name of (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The IUPAC name of (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine (CID 163994854) is (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine.
What is the SMILES notation for (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The canonical SMILES for (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is COC1[C@@H](N=[N+]=[N-])[C@H]2OC(c3ccccc3)OCC2O[C@H]1Sc1ccccc1.
What is the InChIKey of (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
The InChIKey is UDUCNNGLJNDITI-OYHAKKKBSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-24-18-16(22-23-21)17-15(26-20(18)28-14-10-6-3-7-11-14)12-25-19(27-17)13-8-4-2-5-9-13/h2-11,15-20H,12H2,1H3/t15?,16-,17-,18?,19?,20-/m0/s1.
What are the key properties of (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine?
(6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine has a molecular weight of 399.47 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,8aR)-8-azido-7-methoxy-2-phenyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine is sourced from PubChem (CID 163994854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).