3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

C31H34N2O9 — CID 6669806

About 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one

3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (PubChem CID 6669806) has the molecular formula C31H34N2O9 and a molecular weight of 578.62 g/mol. Its IUPAC name is 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

Molecular Properties

• Compound Name: 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
• PubChem CID: 6669806
• Molecular Formula: C31H34N2O9
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
• SMILES: O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCOCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C31H34N2O9/c34-11-12-37-13-14-38-29-17-22(24-19-39-25-4-2-1-3-23(25)30(24)35)16-28(42-29)31(36)33-9-7-32(8-10-33)18-21-5-6-26-27(15-21)41-20-40-26/h1-6,15-16,19,22,29,34H,7-14,17-18,20H2/t22-,29+/m0/s1
• InChIKey: WRWKVCUYLINVAJ-PZGXJGMVSA-N
• XLogP: 2.61
• TPSA: 120.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

The IUPAC name of 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one (CID 6669806) is 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one.

What is the SMILES notation for 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

The canonical SMILES for 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCOCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

The InChIKey is WRWKVCUYLINVAJ-PZGXJGMVSA-N. The full InChI is InChI=1S/C31H34N2O9/c34-11-12-37-13-14-38-29-17-22(24-19-39-25-4-2-1-3-23(25)30(24)35)16-28(42-29)31(36)33-9-7-32(8-10-33)18-21-5-6-26-27(15-21)41-20-40-26/h1-6,15-16,19,22,29,34H,7-14,17-18,20H2/t22-,29+/m0/s1.

What are the key properties of 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one?

3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one has a molecular weight of 578.62 g/mol, XLogP of 2.61, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,4R)-6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]chromen-4-one is sourced from PubChem (CID 6669806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).