[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate

C32H44O10 — CID 118232738

About [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate

[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate (PubChem CID 118232738) has the molecular formula C32H44O10 and a molecular weight of 588.69 g/mol. Its IUPAC name is [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate.

Molecular Properties

• Compound Name: [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate
• PubChem CID: 118232738
• Molecular Formula: C32H44O10
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.29
• IUPAC Name: [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate
• SMILES: CCCCOc1cc(C(=O)O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)cc(OCCCC)c1OCCCC
• InChI: InChI=1S/C32H44O10/c1-4-7-15-36-23-18-22(19-24(37-16-8-5-2)28(23)38-17-9-6-3)30(35)42-32-27(34)26(33)29-25(40-32)20-39-31(41-29)21-13-11-10-12-14-21/h10-14,18-19,25-27,29,31-34H,4-9,15-17,20H2,1-3H3/t25-,26-,27-,29-,31?,32+/m1/s1
• InChIKey: XZAAOHHYMDGEKO-MNYDMALGSA-N
• XLogP: 4.94
• TPSA: 122.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate?

The IUPAC name of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate (CID 118232738) is [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate.

What is the SMILES notation for [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate?

The canonical SMILES for [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate is CCCCOc1cc(C(=O)O[C@@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](O)[C@H]2O)cc(OCCCC)c1OCCCC.

What is the InChIKey of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate?

The InChIKey is XZAAOHHYMDGEKO-MNYDMALGSA-N. The full InChI is InChI=1S/C32H44O10/c1-4-7-15-36-23-18-22(19-24(37-16-8-5-2)28(23)38-17-9-6-3)30(35)42-32-27(34)26(33)29-25(40-32)20-39-31(41-29)21-13-11-10-12-14-21/h10-14,18-19,25-27,29,31-34H,4-9,15-17,20H2,1-3H3/t25-,26-,27-,29-,31?,32+/m1/s1.

What are the key properties of [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate?

[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate has a molecular weight of 588.69 g/mol, XLogP of 4.94, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl] 3,4,5-tributoxybenzoate is sourced from PubChem (CID 118232738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).