1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol

C48H75N3O15 — CID 87603694

IUPAC1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol
SMILESCC1(OCC(O)(COC2(C)CC=CO2)CN2CCN(CC(O)(COC3(C)CC=CO3)COC3(C)CC=CO3)CCN(CC(O)(COC3(C)CC=CO3)COC3(C)CC=CO3)CC2)CC=CO1
InChIInChI=1S/C48H75N3O15/c1-40(13-7-25-55-40)61-34-46(52,35-62-41(2)14-8-26-56-41)31-49-19-21-50(32-47(53,36-63-42(3)15-9-27-57-42)37-64-43(4)16-10-28-58-43)23-24-51(22-20-49)33-48(54,38-65-44(5)17-11-29-59-44)39-66-45(6)18-12-30-60-45/h7-12,25-30,52-54H,13-24,31-39H2,1-6H3
InChIKeyCMMQKYLBCALLMX-UHFFFAOYSA-N
MW934.13 g/mol
LogP4.10
Rot. Bonds24

About 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol

1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol (PubChem CID 87603694) has the molecular formula C48H75N3O15 and a molecular weight of 934.13 g/mol. Its IUPAC name is 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol.

Molecular Properties

Compound Name1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol
PubChem CID87603694
Molecular FormulaC48H75N3O15
Molecular Weight934.13 g/mol
Exact Mass933.52
IUPAC Name1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol
SMILESCC1(OCC(O)(COC2(C)CC=CO2)CN2CCN(CC(O)(COC3(C)CC=CO3)COC3(C)CC=CO3)CCN(CC(O)(COC3(C)CC=CO3)COC3(C)CC=CO3)CC2)CC=CO1
InChIInChI=1S/C48H75N3O15/c1-40(13-7-25-55-40)61-34-46(52,35-62-41(2)14-8-26-56-41)31-49-19-21-50(32-47(53,36-63-42(3)15-9-27-57-42)37-64-43(4)16-10-28-58-43)23-24-51(22-20-49)33-48(54,38-65-44(5)17-11-29-59-44)39-66-45(6)18-12-30-60-45/h7-12,25-30,52-54H,13-24,31-39H2,1-6H3
InChIKeyCMMQKYLBCALLMX-UHFFFAOYSA-N
XLogP4.10
TPSA181.17 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.13
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol?
The IUPAC name of 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol (CID 87603694) is 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol.
What is the SMILES notation for 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol?
The canonical SMILES for 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol is CC1(OCC(O)(COC2(C)CC=CO2)CN2CCN(CC(O)(COC3(C)CC=CO3)COC3(C)CC=CO3)CCN(CC(O)(COC3(C)CC=CO3)COC3(C)CC=CO3)CC2)CC=CO1.
What is the InChIKey of 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol?
The InChIKey is CMMQKYLBCALLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H75N3O15/c1-40(13-7-25-55-40)61-34-46(52,35-62-41(2)14-8-26-56-41)31-49-19-21-50(32-47(53,36-63-42(3)15-9-27-57-42)37-64-43(4)16-10-28-58-43)23-24-51(22-20-49)33-48(54,38-65-44(5)17-11-29-59-44)39-66-45(6)18-12-30-60-45/h7-12,25-30,52-54H,13-24,31-39H2,1-6H3.
What are the key properties of 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol?
1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol has a molecular weight of 934.13 g/mol, XLogP of 4.10, 24 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,7-bis[2-hydroxy-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propyl]-1,4,7-triazonan-1-yl]-3-[(2-methyl-3H-furan-2-yl)oxy]-2-[(2-methyl-3H-furan-2-yl)oxymethyl]propan-2-ol is sourced from PubChem (CID 87603694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).