N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

C29H31NO9 — CID 88588567

About N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 88588567) has the molecular formula C29H31NO9 and a molecular weight of 537.57 g/mol. Its IUPAC name is N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

• Compound Name: N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
• PubChem CID: 88588567
• Molecular Formula: C29H31NO9
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.20
• IUPAC Name: N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
• SMILES: COC1=C(C)OC(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)C(O)C1O
• InChI: InChI=1S/C29H31NO9/c1-14(2)6-7-17-12-19(8-10-21(17)31)27(34)30-20-13-18-9-11-22(15(3)25(18)39-28(20)35)38-29-24(33)23(32)26(36-5)16(4)37-29/h6,8-13,23-24,29,31-33H,7H2,1-5H3,(H,30,34)
• InChIKey: VBJABDOLAXELIY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 147.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?

The IUPAC name of N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 88588567) is N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

What is the SMILES notation for N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?

The canonical SMILES for N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is COC1=C(C)OC(Oc2ccc3cc(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)C(O)C1O.

What is the InChIKey of N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?

The InChIKey is VBJABDOLAXELIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO9/c1-14(2)6-7-17-12-19(8-10-21(17)31)27(34)30-20-13-18-9-11-22(15(3)25(18)39-28(20)35)38-29-24(33)23(32)26(36-5)16(4)37-29/h6,8-13,23-24,29,31-33H,7H2,1-5H3,(H,30,34).

What are the key properties of N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?

N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 537.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 88588567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).