benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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

C35H47NO12 — CID 10770775

About benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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 10770775) has the molecular formula C35H47NO12 and a molecular weight of 673.76 g/mol. Its IUPAC name is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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: 10770775
• Molecular Formula: C35H47NO12
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.31
• IUPAC Name: benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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](CO)O2
• InChI: InChI=1S/C35H47NO12/c1-21-27-32(48-35(2,3)47-27)31(41-17-22-12-8-6-9-13-22)26(36(21)34(38)42-18-23-14-10-7-11-15-23)29(43-19-39-4)25-28-24(16-37)45-33(46-28)30(25)44-20-40-5/h6-15,21,24-33,37H,16-20H2,1-5H3/t21-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33+/m1/s1
• InChIKey: LLKQABYRVGXHLH-JCYQUMSJSA-N
• XLogP: 3.21
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-(hydroxymethyl)-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-(hydroxymethyl)-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 10770775) is benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)O2.

What is the InChIKey of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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 LLKQABYRVGXHLH-JCYQUMSJSA-N. The full InChI is InChI=1S/C35H47NO12/c1-21-27-32(48-35(2,3)47-27)31(41-17-22-12-8-6-9-13-22)26(36(21)34(38)42-18-23-14-10-7-11-15-23)29(43-19-39-4)25-28-24(16-37)45-33(46-28)30(25)44-20-40-5/h6-15,21,24-33,37H,16-20H2,1-5H3/t21-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33+/m1/s1.

What are the key properties of benzyl (3aS,4R,6S,7S,7aR)-6-[(S)-[(1R,3R,4R,5S,6R)-3-(hydroxymethyl)-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-(hydroxymethyl)-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 673.76 g/mol, XLogP of 3.21, 14 rotatable bonds, 1 hydrogen bond donors, and 12 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-(hydroxymethyl)-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 10770775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).