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

C31H46N2O8 — CID 6668720

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

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 6668720) has the molecular formula C31H46N2O8 and a molecular weight of 574.72 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• PubChem CID: 6668720
• Molecular Formula: C31H46N2O8
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.33
• IUPAC Name: [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
• SMILES: CCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C31H46N2O8/c1-2-38-31-25(10-16-36-18-19-37-17-15-34)26(23-6-7-27-28(20-23)40-22-39-27)21-29(41-31)30(35)33-13-8-24(9-14-33)32-11-4-3-5-12-32/h6-7,20-21,24-26,31,34H,2-5,8-19,22H2,1H3/t25-,26+,31+/m0/s1
• InChIKey: BHAGXRDYGJKVPR-ADRXYBOHSA-N
• XLogP: 3.28
• TPSA: 99.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	3.28
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 [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?

The IUPAC name of [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 6668720) is [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

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

The canonical SMILES for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is CCO[C@@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO.

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

The InChIKey is BHAGXRDYGJKVPR-ADRXYBOHSA-N. The full InChI is InChI=1S/C31H46N2O8/c1-2-38-31-25(10-16-36-18-19-37-17-15-34)26(23-6-7-27-28(20-23)40-22-39-27)21-29(41-31)30(35)33-13-8-24(9-14-33)32-11-4-3-5-12-32/h6-7,20-21,24-26,31,34H,2-5,8-19,22H2,1H3/t25-,26+,31+/m0/s1.

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

[(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 574.72 g/mol, XLogP of 3.28, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 6668720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).