[(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane

C15H21N3O3P2S — CID 58097830

IUPAC[(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane
SMILESCPPC1OCC2O[C@@H](Sc3ccccc3)[C@H](N=[N+]=[N-])C(C)[C@H]2O1
InChIInChI=1S/C15H21N3O3P2S/c1-9-12(17-18-16)14(24-10-6-4-3-5-7-10)20-11-8-19-15(23-22-2)21-13(9)11/h3-7,9,11-15,22-23H,8H2,1-2H3/t9?,11?,12-,13-,14+,15?/m1/s1
InChIKeyWDPGJTAPPPPSBS-GWPSZAKWSA-N
MW385.37 g/mol
LogP4.42
Rot. Bonds5

About [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane

[(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane (PubChem CID 58097830) has the molecular formula C15H21N3O3P2S and a molecular weight of 385.37 g/mol. Its IUPAC name is [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane.

Molecular Properties

Compound Name[(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane
PubChem CID58097830
Molecular FormulaC15H21N3O3P2S
Molecular Weight385.37 g/mol
Exact Mass385.08
IUPAC Name[(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane
SMILESCPPC1OCC2O[C@@H](Sc3ccccc3)[C@H](N=[N+]=[N-])C(C)[C@H]2O1
InChIInChI=1S/C15H21N3O3P2S/c1-9-12(17-18-16)14(24-10-6-4-3-5-7-10)20-11-8-19-15(23-22-2)21-13(9)11/h3-7,9,11-15,22-23H,8H2,1-2H3/t9?,11?,12-,13-,14+,15?/m1/s1
InChIKeyWDPGJTAPPPPSBS-GWPSZAKWSA-N
XLogP4.42
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phosphor', '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,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane?
The IUPAC name of [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane (CID 58097830) is [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane.
What is the SMILES notation for [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane?
The canonical SMILES for [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane is CPPC1OCC2O[C@@H](Sc3ccccc3)[C@H](N=[N+]=[N-])C(C)[C@H]2O1.
What is the InChIKey of [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane?
The InChIKey is WDPGJTAPPPPSBS-GWPSZAKWSA-N. The full InChI is InChI=1S/C15H21N3O3P2S/c1-9-12(17-18-16)14(24-10-6-4-3-5-7-10)20-11-8-19-15(23-22-2)21-13(9)11/h3-7,9,11-15,22-23H,8H2,1-2H3/t9?,11?,12-,13-,14+,15?/m1/s1.
What are the key properties of [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane?
[(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane has a molecular weight of 385.37 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,8aR)-7-azido-8-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]-methylphosphanylphosphane is sourced from PubChem (CID 58097830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).