benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

C36H47NO13 — CID 10747304

About benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate

benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (PubChem CID 10747304) has the molecular formula C36H47NO13 and a molecular weight of 701.77 g/mol. Its IUPAC name is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 10747304
• Molecular Formula: C36H47NO13
• Molecular Weight: 701.77 g/mol
• Exact Mass: 701.30
• IUPAC Name: benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
• SMILES: COCO[C@H]1[C@@H]2O[C@H]([C@@H]1[C@H](OCOC)[C@H]1[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@@H](C)N1C(=O)OCc1ccccc1)[C@H](C(=O)OC)O2
• InChI: InChI=1S/C36H47NO13/c1-21-26-31(50-36(2,3)49-26)30(43-17-22-13-9-7-10-14-22)25(37(21)35(39)44-18-23-15-11-8-12-16-23)27(45-19-40-4)24-28-32(33(38)42-6)48-34(47-28)29(24)46-20-41-5/h7-16,21,24-32,34H,17-20H2,1-6H3/t21-,24+,25+,26+,27+,28-,29-,30+,31+,32-,34-/m1/s1
• InChIKey: IHMNQKIRMNADEA-BDVQIBRGSA-N
• XLogP: 3.39
• TPSA: 138.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.77
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate (CID 10747304) is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is COCO[C@H]1[C@@H]2O[C@H]([C@@H]1[C@H](OCOC)[C@H]1[C@H](OCc3ccccc3)[C@H]3OC(C)(C)O[C@H]3[C@@H](C)N1C(=O)OCc1ccccc1)[C@H](C(=O)OC)O2.

What is the InChIKey of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

The InChIKey is IHMNQKIRMNADEA-BDVQIBRGSA-N. The full InChI is InChI=1S/C36H47NO13/c1-21-26-31(50-36(2,3)49-26)30(43-17-22-13-9-7-10-14-22)25(37(21)35(39)44-18-23-15-11-8-12-16-23)27(45-19-40-4)24-28-32(33(38)42-6)48-34(47-28)29(24)46-20-41-5/h7-16,21,24-32,34H,17-20H2,1-6H3/t21-,24+,25+,26+,27+,28-,29-,30+,31+,32-,34-/m1/s1.

What are the key properties of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate?

benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate has a molecular weight of 701.77 g/mol, XLogP of 3.39, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-methoxycarbonyl-6-(methoxymethoxy)-2,7-dioxabicyclo[2.2.1]heptan-5-yl]-(methoxymethoxy)methyl]-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 10747304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).