ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate

C36H56O11 — CID 158206675

About ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate

ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate (PubChem CID 158206675) has the molecular formula C36H56O11 and a molecular weight of 664.83 g/mol. Its IUPAC name is ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
• PubChem CID: 158206675
• Molecular Formula: C36H56O11
• Molecular Weight: 664.83 g/mol
• Exact Mass: 664.38
• IUPAC Name: ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate
• SMILES: C=C([C@H](C)CC1(CCC(=O)OCC)OCC(C)(C)CO1)[C@H](O)C[C@@H]1O[C@H]2C[C@@H](O)[C@@H](CO)O[C@H]2[C@H](C)[C@H]1OCc1ccc(OC)cc1
• InChI: InChI=1S/C36H56O11/c1-8-42-32(40)13-14-36(44-20-35(5,6)21-45-36)17-22(2)23(3)27(38)15-29-33(43-19-25-9-11-26(41-7)12-10-25)24(4)34-30(46-29)16-28(39)31(18-37)47-34/h9-12,22,24,27-31,33-34,37-39H,3,8,13-21H2,1-2,4-7H3/t22-,24-,27-,28-,29+,30+,31-,33-,34+/m1/s1
• InChIKey: BZKYBIDIOVTORN-MLULZYHFSA-N
• XLogP: 3.94
• TPSA: 142.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.83
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?

The IUPAC name of ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate (CID 158206675) is ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?

The canonical SMILES for ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate is C=C([C@H](C)CC1(CCC(=O)OCC)OCC(C)(C)CO1)[C@H](O)C[C@@H]1O[C@H]2C[C@@H](O)[C@@H](CO)O[C@H]2[C@H](C)[C@H]1OCc1ccc(OC)cc1.

What is the InChIKey of ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?

The InChIKey is BZKYBIDIOVTORN-MLULZYHFSA-N. The full InChI is InChI=1S/C36H56O11/c1-8-42-32(40)13-14-36(44-20-35(5,6)21-45-36)17-22(2)23(3)27(38)15-29-33(43-19-25-9-11-26(41-7)12-10-25)24(4)34-30(46-29)16-28(39)31(18-37)47-34/h9-12,22,24,27-31,33-34,37-39H,3,8,13-21H2,1-2,4-7H3/t22-,24-,27-,28-,29+,30+,31-,33-,34+/m1/s1.

What are the key properties of ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate?

ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate has a molecular weight of 664.83 g/mol, XLogP of 3.94, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-[(2R,4R)-5-[(2S,3R,4R,4aS,6R,7R,8aS)-7-hydroxy-6-(hydroxymethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-4-hydroxy-2-methyl-3-methylidenepentyl]-5,5-dimethyl-1,3-dioxan-2-yl]propanoate is sourced from PubChem (CID 158206675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).