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

C47H72O10 — CID 134472228

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

3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 134472228) has the molecular formula C47H72O10 and a molecular weight of 797.08 g/mol. Its IUPAC name is 3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
• PubChem CID: 134472228
• Molecular Formula: C47H72O10
• Molecular Weight: 797.08 g/mol
• Exact Mass: 796.51
• IUPAC Name: 3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-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]1CC(C)=C(COC(=O)CC)C(C[C@@H]2OC3CC(C)[C@@H](CCC)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1
• InChI: InChI=1S/C47H72O10/c1-11-14-38-31(5)25-41-45(57-38)32(6)44(53-27-33-16-18-34(50-10)19-17-33)42(56-41)26-40-37(28-52-43(48)12-2)29(3)23-36(55-40)20-21-39-30(4)24-35(54-39)15-13-22-51-46(49)47(7,8)9/h16-19,31-32,35-36,38-42,44-45H,4,11-15,20-28H2,1-3,5-10H3/t31?,32-,35+,36+,38-,39?,40?,41?,42+,44-,45+/m1/s1
• InChIKey: ULKMPKPEWSAPEQ-GURSZARASA-N
• XLogP: 9.26
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.08
LogP ≤ 5	9.26
H-Bond Donors ≤ 5	0
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)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?

The IUPAC name of 3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 134472228) is 3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

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

The canonical SMILES for 3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-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]1CC(C)=C(COC(=O)CC)C(C[C@@H]2OC3CC(C)[C@@H](CCC)O[C@H]3[C@H](C)[C@H]2OCc2ccc(OC)cc2)O1.

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

The InChIKey is ULKMPKPEWSAPEQ-GURSZARASA-N. The full InChI is InChI=1S/C47H72O10/c1-11-14-38-31(5)25-41-45(57-38)32(6)44(53-27-33-16-18-34(50-10)19-17-33)42(56-41)26-40-37(28-52-43(48)12-2)29(3)23-36(55-40)20-21-39-30(4)24-35(54-39)15-13-22-51-46(49)47(7,8)9/h16-19,31-32,35-36,38-42,44-45H,4,11-15,20-28H2,1-3,5-10H3/t31?,32-,35+,36+,38-,39?,40?,41?,42+,44-,45+/m1/s1.

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

3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 797.08 g/mol, XLogP of 9.26, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-5-[2-[(2S)-6-[[(2S,3R,4R,4aS,6R)-3-[(4-methoxyphenyl)methoxy]-4,7-dimethyl-6-propyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]methyl]-4-methyl-5-(propanoyloxymethyl)-3,6-dihydro-2H-pyran-2-yl]ethyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 134472228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).