1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one

C33H30O8 — CID 74941365

About 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one

1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one (PubChem CID 74941365) has the molecular formula C33H30O8 and a molecular weight of 554.60 g/mol. Its IUPAC name is 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one
• PubChem CID: 74941365
• Molecular Formula: C33H30O8
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.19
• IUPAC Name: 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one
• SMILES: COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1C1CC(c2ccccc2)Oc2c(OC)c(O)cc(OC)c21
• InChI: InChI=1S/C33H30O8/c1-38-26-17-23(35)30(22(34)15-14-19-10-6-4-7-11-19)31(37)28(26)21-16-25(20-12-8-5-9-13-20)41-33-29(21)27(39-2)18-24(36)32(33)40-3/h4-15,17-18,21,25,35-37H,16H2,1-3H3
• InChIKey: VXTGJTRCSRGQGL-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one?

The IUPAC name of 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one (CID 74941365) is 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one?

The canonical SMILES for 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one is COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1C1CC(c2ccccc2)Oc2c(OC)c(O)cc(OC)c21.

What is the InChIKey of 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one?

The InChIKey is VXTGJTRCSRGQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30O8/c1-38-26-17-23(35)30(22(34)15-14-19-10-6-4-7-11-19)31(37)28(26)21-16-25(20-12-8-5-9-13-20)41-33-29(21)27(39-2)18-24(36)32(33)40-3/h4-15,17-18,21,25,35-37H,16H2,1-3H3.

What are the key properties of 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one?

1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one has a molecular weight of 554.60 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dihydroxy-3-(7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)-4-methoxyphenyl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 74941365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).