[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate

C47H53NO13 — CID 132555085

About [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate (PubChem CID 132555085) has the molecular formula C47H53NO13 and a molecular weight of 839.94 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate
• PubChem CID: 132555085
• Molecular Formula: C47H53NO13
• Molecular Weight: 839.94 g/mol
• Exact Mass: 839.35
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N(Cc2ccccc2)Cc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C47H53NO13/c1-30(49)53-28-37-40(56-31(2)50)42(57-32(3)51)39(48(25-33-17-9-5-10-18-33)26-34-19-11-6-12-20-34)46(58-37)61-43-41-38(29-55-45(60-41)36-23-15-8-16-24-36)59-47(52-4)44(43)54-27-35-21-13-7-14-22-35/h5-24,37-47H,25-29H2,1-4H3/t37-,38-,39-,40-,41-,42-,43+,44+,45?,46+,47+/m1/s1
• InChIKey: KYAVXLQNLYOSTL-JMVBJGHASA-N
• XLogP: 5.66
• TPSA: 146.75 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.94
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate (CID 132555085) is [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate is CO[C@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N(Cc2ccccc2)Cc2ccccc2)[C@@H]1OCc1ccccc1.

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

The InChIKey is KYAVXLQNLYOSTL-JMVBJGHASA-N. The full InChI is InChI=1S/C47H53NO13/c1-30(49)53-28-37-40(56-31(2)50)42(57-32(3)51)39(48(25-33-17-9-5-10-18-33)26-34-19-11-6-12-20-34)46(58-37)61-43-41-38(29-55-45(60-41)36-23-15-8-16-24-36)59-47(52-4)44(43)54-27-35-21-13-7-14-22-35/h5-24,37-47H,25-29H2,1-4H3/t37-,38-,39-,40-,41-,42-,43+,44+,45?,46+,47+/m1/s1.

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

[(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate has a molecular weight of 839.94 g/mol, XLogP of 5.66, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(4aR,6S,7S,8S,8aR)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-3,4-diacetyloxy-5-(dibenzylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 132555085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).