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

C53H60O12 — CID 101363246

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

[(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 101363246) has the molecular formula C53H60O12 and a molecular weight of 889.05 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 101363246
• Molecular Formula: C53H60O12
• Molecular Weight: 889.05 g/mol
• Exact Mass: 888.41
• IUPAC Name: [(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
• SMILES: CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C53H60O12/c1-53(2,3)52(54)61-35-42-44(45(56-30-36-20-10-5-11-21-36)47(50(55-4)62-42)58-32-38-24-14-7-15-25-38)65-51-48(59-33-39-26-16-8-17-27-39)46(57-31-37-22-12-6-13-23-37)43-41(63-51)34-60-49(64-43)40-28-18-9-19-29-40/h5-29,41-51H,30-35H2,1-4H3/t41-,42-,43-,44-,45+,46+,47+,48+,49?,50-,51-/m1/s1
• InChIKey: GCJLSYDRPYTQKJ-DURDJWLLSA-N
• XLogP: 8.51
• TPSA: 118.60 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.05
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 101363246) is [(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CO[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](O[C@H]2O[C@@H]3COC(c4ccccc4)O[C@H]3[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

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

The InChIKey is GCJLSYDRPYTQKJ-DURDJWLLSA-N. The full InChI is InChI=1S/C53H60O12/c1-53(2,3)52(54)61-35-42-44(45(56-30-36-20-10-5-11-21-36)47(50(55-4)62-42)58-32-38-24-14-7-15-25-38)65-51-48(59-33-39-26-16-8-17-27-39)46(57-31-37-22-12-6-13-23-37)43-41(63-51)34-60-49(64-43)40-28-18-9-19-29-40/h5-29,41-51H,30-35H2,1-4H3/t41-,42-,43-,44-,45+,46+,47+,48+,49?,50-,51-/m1/s1.

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

[(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 889.05 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3-[[(4aR,6R,7S,8S,8aR)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101363246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).