[(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate

C61H56O15 — CID 102167673

About [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate (PubChem CID 102167673) has the molecular formula C61H56O15 and a molecular weight of 1029.10 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 102167673
• Molecular Formula: C61H56O15
• Molecular Weight: 1029.10 g/mol
• Exact Mass: 1028.36
• IUPAC Name: [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
• SMILES: COc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)C3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C61H56O15/c1-65-46-32-34-47(35-33-46)70-61-55(74-58(64)44-28-16-6-17-29-44)53(51(73-57(63)43-26-14-5-15-27-43)48(72-61)38-68-56(62)42-24-12-4-13-25-42)76-60-54(67-37-41-22-10-3-11-23-41)52(66-36-40-20-8-2-9-21-40)50-49(71-60)39-69-59(75-50)45-30-18-7-19-31-45/h2-35,48-55,59-61H,36-39H2,1H3/t48-,49-,50-,51+,52+,53+,54?,55-,59?,60+,61-/m1/s1
• InChIKey: DLQJMQOXTUEESC-XBEXGZDHSA-N
• XLogP: 9.50
• TPSA: 161.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.10
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate (CID 102167673) is [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate is COc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H](O[C@@H]3O[C@@H]4COC(c5ccccc5)O[C@H]4[C@H](OCc4ccccc4)C3OCc3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

The InChIKey is DLQJMQOXTUEESC-XBEXGZDHSA-N. The full InChI is InChI=1S/C61H56O15/c1-65-46-32-34-47(35-33-46)70-61-55(74-58(64)44-28-16-6-17-29-44)53(51(73-57(63)43-26-14-5-15-27-43)48(72-61)38-68-56(62)42-24-12-4-13-25-42)76-60-54(67-37-41-22-10-3-11-23-41)52(66-36-40-20-8-2-9-21-40)50-49(71-60)39-69-59(75-50)45-30-18-7-19-31-45/h2-35,48-55,59-61H,36-39H2,1H3/t48-,49-,50-,51+,52+,53+,54?,55-,59?,60+,61-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1029.10 g/mol, XLogP of 9.50, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4-[[(4aR,6S,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-3,5-dibenzoyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102167673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).