[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone

C29H44N2O8 — CID 6669343

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 6669343) has the molecular formula C29H44N2O8 and a molecular weight of 548.68 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone
• PubChem CID: 6669343
• Molecular Formula: C29H44N2O8
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.31
• IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone
• SMILES: CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C(C)C)[C@H]1CCOCCOCCO
• InChI: InChI=1S/C29H44N2O8/c1-4-36-29-23(7-13-34-15-16-35-14-12-32)24(21(2)3)18-27(39-29)28(33)31-10-8-30(9-11-31)19-22-5-6-25-26(17-22)38-20-37-25/h5-6,17-18,21,23-24,29,32H,4,7-16,19-20H2,1-3H3/t23-,24+,29+/m1/s1
• InChIKey: AWQFHJIAZZGATB-UQARTHHBSA-N
• XLogP: 2.64
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone (CID 6669343) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone.

What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone is CCO[C@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C(C)C)[C@H]1CCOCCOCCO.

What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

The InChIKey is AWQFHJIAZZGATB-UQARTHHBSA-N. The full InChI is InChI=1S/C29H44N2O8/c1-4-36-29-23(7-13-34-15-16-35-14-12-32)24(21(2)3)18-27(39-29)28(33)31-10-8-30(9-11-31)19-22-5-6-25-26(17-22)38-20-37-25/h5-6,17-18,21,23-24,29,32H,4,7-16,19-20H2,1-3H3/t23-,24+,29+/m1/s1.

What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone?

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 548.68 g/mol, XLogP of 2.64, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-propan-2-yl-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 6669343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).