2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

C30H38O10 — CID 59728532

About 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol (PubChem CID 59728532) has the molecular formula C30H38O10 and a molecular weight of 558.62 g/mol. Its IUPAC name is 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol.

Molecular Properties

• Compound Name: 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
• PubChem CID: 59728532
• Molecular Formula: C30H38O10
• Molecular Weight: 558.62 g/mol
• Exact Mass: 558.25
• IUPAC Name: 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol
• SMILES: COc1cc(CC(CO)C(CO)Cc2ccc(OC(CO)C(O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O
• InChI: InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3
• InChIKey: XPALWKWOFOYYIV-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 158.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol?

The IUPAC name of 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol (CID 59728532) is 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol.

What is the SMILES notation for 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol?

The canonical SMILES for 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol is COc1cc(CC(CO)C(CO)Cc2ccc(OC(CO)C(O)c3ccc(O)c(OC)c3)c(OC)c2)ccc1O.

What is the InChIKey of 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol?

The InChIKey is XPALWKWOFOYYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O10/c1-37-26-12-18(4-7-23(26)34)10-21(15-31)22(16-32)11-19-5-9-25(28(13-19)39-3)40-29(17-33)30(36)20-6-8-24(35)27(14-20)38-2/h4-9,12-14,21-22,29-36H,10-11,15-17H2,1-3H3.

What are the key properties of 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol?

2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol has a molecular weight of 558.62 g/mol, XLogP of 2.60, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol is sourced from PubChem (CID 59728532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).