(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

C30H30O8 — CID 73352327

About (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one

(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 73352327) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
• PubChem CID: 73352327
• Molecular Formula: C30H30O8
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.19
• IUPAC Name: (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one
• SMILES: CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(CC=C(C)C)c(O)c3c2O[C@H](c2ccccc2)CC3=O)c1O
• InChI: InChI=1S/C30H30O8/c1-14(2)10-11-18-27(35)20(12-19-25(33)15(3)26(34)23(16(4)31)29(19)37)30-24(28(18)36)21(32)13-22(38-30)17-8-6-5-7-9-17/h5-10,22,33-37H,11-13H2,1-4H3/t22-/m0/s1
• InChIKey: NMVQTCAUGXWCNZ-QFIPXVFZSA-N
• XLogP: 5.53
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one (CID 73352327) is (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c(CC=C(C)C)c(O)c3c2O[C@H](c2ccccc2)CC3=O)c1O.

What is the InChIKey of (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?

The InChIKey is NMVQTCAUGXWCNZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30O8/c1-14(2)10-11-18-27(35)20(12-19-25(33)15(3)26(34)23(16(4)31)29(19)37)30-24(28(18)36)21(32)13-22(38-30)17-8-6-5-7-9-17/h5-10,22,33-37H,11-13H2,1-4H3/t22-/m0/s1.

What are the key properties of (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one?

(2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 518.56 g/mol, XLogP of 5.53, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[(3-acetyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 73352327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).