[(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

C29H39O9P — CID 118667262

About [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate

[(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (PubChem CID 118667262) has the molecular formula C29H39O9P and a molecular weight of 562.60 g/mol. Its IUPAC name is [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

Molecular Properties

• Compound Name: [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• PubChem CID: 118667262
• Molecular Formula: C29H39O9P
• Molecular Weight: 562.60 g/mol
• Exact Mass: 562.23
• IUPAC Name: [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate
• SMILES: CCCCOP(=O)(OCCCC)OC1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H39O9P/c1-4-6-18-33-39(31,34-19-7-5-2)38-29-26(36-27(30)22-14-10-8-11-15-22)21(3)25-24(35-29)20-32-28(37-25)23-16-12-9-13-17-23/h8-17,21,24-26,28-29H,4-7,18-20H2,1-3H3/t21-,24?,25-,26?,28?,29?/m0/s1
• InChIKey: XXBPHOHNLHHDTA-CKIMTFNISA-N
• XLogP: 6.45
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.60
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The IUPAC name of [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate (CID 118667262) is [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate.

What is the SMILES notation for [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The canonical SMILES for [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is CCCCOP(=O)(OCCCC)OC1OC2COC(c3ccccc3)O[C@H]2[C@H](C)C1OC(=O)c1ccccc1.

What is the InChIKey of [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

The InChIKey is XXBPHOHNLHHDTA-CKIMTFNISA-N. The full InChI is InChI=1S/C29H39O9P/c1-4-6-18-33-39(31,34-19-7-5-2)38-29-26(36-27(30)22-14-10-8-11-15-22)21(3)25-24(35-29)20-32-28(37-25)23-16-12-9-13-17-23/h8-17,21,24-26,28-29H,4-7,18-20H2,1-3H3/t21-,24?,25-,26?,28?,29?/m0/s1.

What are the key properties of [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate?

[(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate has a molecular weight of 562.60 g/mol, XLogP of 6.45, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,8aS)-6-dibutoxyphosphoryloxy-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl] benzoate is sourced from PubChem (CID 118667262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).