(2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol

C42H48N2O12 — CID 45483223

About (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol

(2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol (PubChem CID 45483223) has the molecular formula C42H48N2O12 and a molecular weight of 772.85 g/mol. Its IUPAC name is (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
• PubChem CID: 45483223
• Molecular Formula: C42H48N2O12
• Molecular Weight: 772.85 g/mol
• Exact Mass: 772.32
• IUPAC Name: (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol
• SMILES: O[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2)COC(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C42H48N2O12/c45-31(25-55-41(27-1-5-33-37(19-27)51-15-11-47-33)28-2-6-34-38(20-28)52-16-12-48-34)23-43-9-10-44-24-32(46)26-56-42(29-3-7-35-39(21-29)53-17-13-49-35)30-4-8-36-40(22-30)54-18-14-50-36/h1-8,19-22,31-32,41-46H,9-18,23-26H2/t31-,32-/m1/s1
• InChIKey: IOFZMAWCMMWRRA-ROJLCIKYSA-N
• XLogP: 3.58
• TPSA: 156.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.85
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?

The IUPAC name of (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol (CID 45483223) is (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol.

What is the SMILES notation for (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?

The canonical SMILES for (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol is O[C@H](CNCCNC[C@@H](O)COC(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2)COC(c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?

The InChIKey is IOFZMAWCMMWRRA-ROJLCIKYSA-N. The full InChI is InChI=1S/C42H48N2O12/c45-31(25-55-41(27-1-5-33-37(19-27)51-15-11-47-33)28-2-6-34-38(20-28)52-16-12-48-34)23-43-9-10-44-24-32(46)26-56-42(29-3-7-35-39(21-29)53-17-13-49-35)30-4-8-36-40(22-30)54-18-14-50-36/h1-8,19-22,31-32,41-46H,9-18,23-26H2/t31-,32-/m1/s1.

What are the key properties of (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol?

(2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol has a molecular weight of 772.85 g/mol, XLogP of 3.58, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-3-[2-[[(2R)-3-[bis(2,3-dihydro-1,4-benzodioxin-6-yl)methoxy]-2-hydroxypropyl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 45483223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).