N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide

C47H55NO12 — CID 10843152

About N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide (PubChem CID 10843152) has the molecular formula C47H55NO12 and a molecular weight of 825.95 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide
• PubChem CID: 10843152
• Molecular Formula: C47H55NO12
• Molecular Weight: 825.95 g/mol
• Exact Mass: 825.37
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide
• SMILES: C=CCOC1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCOC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C47H55NO12/c1-4-25-52-47-44(43(55-28-35-21-13-7-14-22-35)41-38(59-47)30-56-45(60-41)36-23-15-8-16-24-36)57-31-51-29-37-40(53-26-33-17-9-5-10-18-33)42(54-27-34-19-11-6-12-20-34)39(48-32(2)49)46(50-3)58-37/h4-24,37-47H,1,25-31H2,2-3H3,(H,48,49)/t37-,38-,39-,40-,41+,42-,43+,44-,45+,46-,47?/m1/s1
• InChIKey: QDPUKIUWJQDOKZ-FGONWHBXSA-N
• XLogP: 6.02
• TPSA: 130.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.95
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide (CID 10843152) is N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide is C=CCOC1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OCc2ccccc2)[C@H]1OCOC[C@H]1O[C@@H](OC)[C@H](NC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide?

The InChIKey is QDPUKIUWJQDOKZ-FGONWHBXSA-N. The full InChI is InChI=1S/C47H55NO12/c1-4-25-52-47-44(43(55-28-35-21-13-7-14-22-35)41-38(59-47)30-56-45(60-41)36-23-15-8-16-24-36)57-31-51-29-37-40(53-26-33-17-9-5-10-18-33)42(54-27-34-19-11-6-12-20-34)39(48-32(2)49)46(50-3)58-37/h4-24,37-47H,1,25-31H2,2-3H3,(H,48,49)/t37-,38-,39-,40-,41+,42-,43+,44-,45+,46-,47?/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide has a molecular weight of 825.95 g/mol, XLogP of 6.02, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-6-[[(2S,4aR,7R,8S,8aS)-2-phenyl-8-phenylmethoxy-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxymethoxymethyl]-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]acetamide is sourced from PubChem (CID 10843152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).