[(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate

C54H55NO12 — CID 102223664

About [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate

[(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate (PubChem CID 102223664) has the molecular formula C54H55NO12 and a molecular weight of 910.03 g/mol. Its IUPAC name is [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate
• PubChem CID: 102223664
• Molecular Formula: C54H55NO12
• Molecular Weight: 910.03 g/mol
• Exact Mass: 909.37
• IUPAC Name: [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccn2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C54H55NO12/c1-57-53-50(47(60-33-39-23-11-4-12-24-39)45(59-32-38-21-9-3-10-22-38)43(63-53)35-58-31-37-19-7-2-8-20-37)67-54-49(61-34-40-25-13-5-14-26-40)48(65-51(56)42-29-17-18-30-55-42)46-44(64-54)36-62-52(66-46)41-27-15-6-16-28-41/h2-30,43-50,52-54H,31-36H2,1H3/t43-,44-,45-,46-,47+,48+,49+,50-,52?,53+,54+/m1/s1
• InChIKey: KPSDGISIBIIXSG-IFQKSORBSA-N
• XLogP: 8.18
• TPSA: 131.49 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.03
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate (CID 102223664) is [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate.

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

The canonical SMILES for [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](OC(=O)c2ccccn2)[C@@H]1OCc1ccccc1.

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

The InChIKey is KPSDGISIBIIXSG-IFQKSORBSA-N. The full InChI is InChI=1S/C54H55NO12/c1-57-53-50(47(60-33-39-23-11-4-12-24-39)45(59-32-38-21-9-3-10-22-38)43(63-53)35-58-31-37-19-7-2-8-20-37)67-54-49(61-34-40-25-13-5-14-26-40)48(65-51(56)42-29-17-18-30-55-42)46-44(64-54)36-62-52(66-46)41-27-15-6-16-28-41/h2-30,43-50,52-54H,31-36H2,1H3/t43-,44-,45-,46-,47+,48+,49+,50-,52?,53+,54+/m1/s1.

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

[(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate has a molecular weight of 910.03 g/mol, XLogP of 8.18, 19 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,7S,8S,8aR)-6-[(2S,3R,4S,5R,6R)-2-methoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] pyridine-2-carboxylate is sourced from PubChem (CID 102223664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).