3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C42H64O10 — CID 134472227

About 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 134472227) has the molecular formula C42H64O10 and a molecular weight of 728.96 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 134472227
• Molecular Formula: C42H64O10
• Molecular Weight: 728.96 g/mol
• Exact Mass: 728.45
• IUPAC Name: 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• SMILES: C=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC3CC(O)[C@@H](CCO)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1
• InChI: InChI=1S/C42H64O10/c1-25-20-32(15-16-34-26(2)21-31(49-34)10-9-19-47-41(45)42(5,6)7)50-36(27(25)3)23-38-39(48-24-29-11-13-30(46-8)14-12-29)28(4)40-37(51-38)22-33(44)35(52-40)17-18-43/h11-14,25,28,31-40,43-44H,2-3,9-10,15-24H2,1,4-8H3/t25-,28-,31+,32+,33?,34?,35-,36?,37?,38+,39-,40+/m1/s1
• InChIKey: FQZNWUSKUNTUSY-PISSATFSSA-N
• XLogP: 6.49
• TPSA: 122.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.96
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 134472227) is 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

What is the SMILES notation for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The canonical SMILES for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C1C[C@H](CCCOC(=O)C(C)(C)C)OC1CC[C@H]1C[C@@H](C)C(=C)C(C[C@@H]2OC3CC(O)[C@@H](CCO)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1.

What is the InChIKey of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The InChIKey is FQZNWUSKUNTUSY-PISSATFSSA-N. The full InChI is InChI=1S/C42H64O10/c1-25-20-32(15-16-34-26(2)21-31(49-34)10-9-19-47-41(45)42(5,6)7)50-36(27(25)3)23-38-39(48-24-29-11-13-30(46-8)14-12-29)28(4)40-37(51-38)22-33(44)35(52-40)17-18-43/h11-14,25,28,31-40,43-44H,2-3,9-10,15-24H2,1,4-8H3/t25-,28-,31+,32+,33?,34?,35-,36?,37?,38+,39-,40+/m1/s1.

What are the key properties of 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 728.96 g/mol, XLogP of 6.49, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3R,4R,4aS,6R)-7-hydroxy-6-(2-hydroxyethyl)-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134472227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).