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

C33H42N2O10 — CID 71121890

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

[(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (PubChem CID 71121890) has the molecular formula C33H42N2O10 and a molecular weight of 626.70 g/mol. Its IUPAC name is [(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
• PubChem CID: 71121890
• Molecular Formula: C33H42N2O10
• Molecular Weight: 626.70 g/mol
• Exact Mass: 626.28
• IUPAC Name: [(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
• SMILES: CCOC1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C33H42N2O10/c1-2-40-33-25(7-13-38-15-16-39-14-12-36)26(24-4-6-28-30(18-24)44-22-42-28)19-31(45-33)32(37)35-10-8-34(9-11-35)20-23-3-5-27-29(17-23)43-21-41-27/h3-6,17-19,25-26,33,36H,2,7-16,20-22H2,1H3/t25-,26?,33?/m0/s1
• InChIKey: YENVJNBSYLSZSN-SERWATBSSA-N
• XLogP: 2.88
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.70
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone (CID 71121890) is [(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone.

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

The canonical SMILES for [(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is CCOC1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=CC(c2ccc3c(c2)OCO3)[C@@H]1CCOCCOCCO.

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

The InChIKey is YENVJNBSYLSZSN-SERWATBSSA-N. The full InChI is InChI=1S/C33H42N2O10/c1-2-40-33-25(7-13-38-15-16-39-14-12-36)26(24-4-6-28-30(18-24)44-22-42-28)19-31(45-33)32(37)35-10-8-34(9-11-35)20-23-3-5-27-29(17-23)43-21-41-27/h3-6,17-19,25-26,33,36H,2,7-16,20-22H2,1H3/t25-,26?,33?/m0/s1.

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

[(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 626.70 g/mol, XLogP of 2.88, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-yl]-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71121890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).