N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

C33H35NO9 — CID 53260898

About N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide

N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (PubChem CID 53260898) has the molecular formula C33H35NO9 and a molecular weight of 589.64 g/mol. Its IUPAC name is N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• PubChem CID: 53260898
• Molecular Formula: C33H35NO9
• Molecular Weight: 589.64 g/mol
• Exact Mass: 589.23
• IUPAC Name: N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OC5CC(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1
• InChI: InChI=1S/C33H35NO9/c1-17-11-25(35)29(36)27(12-17)42-31-18(2)30-21(16-28(31)41-5)15-24(33(38)43-30)34-32(37)20-9-10-26(40-4)23(14-20)19-7-6-8-22(13-19)39-3/h6-10,13-17,25,27,29,35-36H,11-12H2,1-5H3,(H,34,37)/t17?,25-,27?,29-/m1/s1
• InChIKey: YTBDPPOTUBASEJ-VATIOPJDSA-N
• XLogP: 4.95
• TPSA: 136.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.64
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The IUPAC name of N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide (CID 53260898) is N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide.

What is the SMILES notation for N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The canonical SMILES for N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is COc1cccc(-c2cc(C(=O)Nc3cc4cc(OC)c(OC5CC(C)C[C@@H](O)[C@H]5O)c(C)c4oc3=O)ccc2OC)c1.

What is the InChIKey of N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

The InChIKey is YTBDPPOTUBASEJ-VATIOPJDSA-N. The full InChI is InChI=1S/C33H35NO9/c1-17-11-25(35)29(36)27(12-17)42-31-18(2)30-21(16-28(31)41-5)15-24(33(38)43-30)34-32(37)20-9-10-26(40-4)23(14-20)19-7-6-8-22(13-19)39-3/h6-10,13-17,25,27,29,35-36H,11-12H2,1-5H3,(H,34,37)/t17?,25-,27?,29-/m1/s1.

What are the key properties of N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide?

N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide has a molecular weight of 589.64 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2R,3R)-2,3-dihydroxy-5-methylcyclohexyl]oxy-6-methoxy-8-methyl-2-oxochromen-3-yl]-4-methoxy-3-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 53260898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).