(6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C15H24NO4P3S — CID 58292460

IUPAC(6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILES[3H]N(CP)C1[C@@H](O)[C@H]2OC(PPC)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C15H24NO4P3S/c1-22-23-15-18-7-10-13(20-15)12(17)11(16-8-21)14(19-10)24-9-5-3-2-4-6-9/h2-6,10-17,22-23H,7-8,21H2,1H3/t10?,11?,12-,13+,14+,15?/m1/s1/i/hT
InChIKeyJLMDHRVTCBKQCS-KSCVFBHJSA-N
MW409.36 g/mol
LogP2.26
Rot. Bonds6

About (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 58292460) has the molecular formula C15H24NO4P3S and a molecular weight of 409.36 g/mol. Its IUPAC name is (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

Compound Name(6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
PubChem CID58292460
Molecular FormulaC15H24NO4P3S
Molecular Weight409.36 g/mol
Exact Mass409.07
IUPAC Name(6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
SMILES[3H]N(CP)C1[C@@H](O)[C@H]2OC(PPC)OCC2O[C@H]1Sc1ccccc1
InChIInChI=1S/C15H24NO4P3S/c1-22-23-15-18-7-10-13(20-15)12(17)11(16-8-21)14(19-10)24-9-5-3-2-4-6-9/h2-6,10-17,22-23H,7-8,21H2,1H3/t10?,11?,12-,13+,14+,15?/m1/s1/i/hT
InChIKeyJLMDHRVTCBKQCS-KSCVFBHJSA-N
XLogP2.26
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The IUPAC name of (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 58292460) is (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.
What is the SMILES notation for (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The canonical SMILES for (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is [3H]N(CP)C1[C@@H](O)[C@H]2OC(PPC)OCC2O[C@H]1Sc1ccccc1.
What is the InChIKey of (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
The InChIKey is JLMDHRVTCBKQCS-KSCVFBHJSA-N. The full InChI is InChI=1S/C15H24NO4P3S/c1-22-23-15-18-7-10-13(20-15)12(17)11(16-8-21)14(19-10)24-9-5-3-2-4-6-9/h2-6,10-17,22-23H,7-8,21H2,1H3/t10?,11?,12-,13+,14+,15?/m1/s1/i/hT.
What are the key properties of (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?
(6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 409.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,8aR)-2-(2-methyldiphosphanyl)-6-phenylsulfanyl-7-[phosphanylmethyl(tritio)amino]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 58292460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).