(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

C49H51NO11 — CID 139255569

About (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one

(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (PubChem CID 139255569) has the molecular formula C49H51NO11 and a molecular weight of 829.94 g/mol. Its IUPAC name is (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

Molecular Properties

• Compound Name: (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
• PubChem CID: 139255569
• Molecular Formula: C49H51NO11
• Molecular Weight: 829.94 g/mol
• Exact Mass: 829.35
• IUPAC Name: (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one
• SMILES: COC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3OC(=O)N(Cc4ccccc4)[C@@H]23)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C49H51NO11/c1-52-48-45(55-30-36-23-13-5-14-24-36)44(42-39(58-48)32-56-46(59-42)37-25-15-6-16-26-37)60-47-40-43(61-49(51)50(40)27-33-17-7-2-8-18-33)41(54-29-35-21-11-4-12-22-35)38(57-47)31-53-28-34-19-9-3-10-20-34/h2-26,38-48H,27-32H2,1H3/t38-,39-,40-,41-,42-,43-,44+,45-,46-,47+,48?/m1/s1
• InChIKey: WLWVJTSMXGPUOK-RMMFJFDESA-N
• XLogP: 7.36
• TPSA: 112.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.94
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

The IUPAC name of (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one (CID 139255569) is (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one.

What is the SMILES notation for (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

The canonical SMILES for (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is COC1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]3OC(=O)N(Cc4ccccc4)[C@@H]23)[C@H]1OCc1ccccc1.

What is the InChIKey of (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

The InChIKey is WLWVJTSMXGPUOK-RMMFJFDESA-N. The full InChI is InChI=1S/C49H51NO11/c1-52-48-45(55-30-36-23-13-5-14-24-36)44(42-39(58-48)32-56-46(59-42)37-25-15-6-16-26-37)60-47-40-43(61-49(51)50(40)27-33-17-7-2-8-18-33)41(54-29-35-21-11-4-12-22-35)38(57-47)31-53-28-34-19-9-3-10-20-34/h2-26,38-48H,27-32H2,1H3/t38-,39-,40-,41-,42-,43-,44+,45-,46-,47+,48?/m1/s1.

What are the key properties of (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one?

(3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one has a molecular weight of 829.94 g/mol, XLogP of 7.36, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4S,6R,7S,7aR)-4-[[(2R,4aR,7R,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3-benzyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 139255569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).