[(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate

C20H24O12P2 — CID 10533619

About [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate

[(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate (PubChem CID 10533619) has the molecular formula C20H24O12P2 and a molecular weight of 518.35 g/mol. Its IUPAC name is [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate
• PubChem CID: 10533619
• Molecular Formula: C20H24O12P2
• Molecular Weight: 518.35 g/mol
• Exact Mass: 518.07
• IUPAC Name: [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate
• SMILES: O=P(O)(O)O[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](OCc2ccccc2)[C@@H]1OP(=O)(O)O
• InChI: InChI=1S/C20H24O12P2/c21-33(22,23)31-17-16-15(12-28-19(30-16)14-9-5-2-6-10-14)29-20(18(17)32-34(24,25)26)27-11-13-7-3-1-4-8-13/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)/t15-,16+,17+,18-,19?,20-/m1/s1
• InChIKey: HYZNRENASBGRDX-ZGXIQGQBSA-N
• XLogP: 2.00
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.35
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate?

The IUPAC name of [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate (CID 10533619) is [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate.

What is the SMILES notation for [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate?

The canonical SMILES for [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate is O=P(O)(O)O[C@H]1[C@H]2OC(c3ccccc3)OC[C@H]2O[C@@H](OCc2ccccc2)[C@@H]1OP(=O)(O)O.

What is the InChIKey of [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate?

The InChIKey is HYZNRENASBGRDX-ZGXIQGQBSA-N. The full InChI is InChI=1S/C20H24O12P2/c21-33(22,23)31-17-16-15(12-28-19(30-16)14-9-5-2-6-10-14)29-20(18(17)32-34(24,25)26)27-11-13-7-3-1-4-8-13/h1-10,15-20H,11-12H2,(H2,21,22,23)(H2,24,25,26)/t15-,16+,17+,18-,19?,20-/m1/s1.

What are the key properties of [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate?

[(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate has a molecular weight of 518.35 g/mol, XLogP of 2.00, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6R,7R,8S,8aS)-2-phenyl-6-phenylmethoxy-7-phosphonooxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] dihydrogen phosphate is sourced from PubChem (CID 10533619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).