3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

C31H36O10 — CID 46174000

About 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 46174000) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

• Compound Name: 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
• PubChem CID: 46174000
• Molecular Formula: C31H36O10
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.23
• IUPAC Name: 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
• SMILES: COc1cc(C(O)C(CO)c2cc(CC3C(=O)OCC3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O
• InChI: InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3
• InChIKey: HDTODGZKAUQBPM-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 144.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?

The IUPAC name of 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (CID 46174000) is 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

What is the SMILES notation for 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?

The canonical SMILES for 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is COc1cc(C(O)C(CO)c2cc(CC3C(=O)OCC3Cc3ccc(OC)c(OC)c3)cc(OC)c2O)ccc1O.

What is the InChIKey of 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?

The InChIKey is HDTODGZKAUQBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3.

What are the key properties of 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?

3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 568.62 g/mol, XLogP of 3.52, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 46174000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).