2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol

C20H41NO6 — CID 170273314

IUPAC2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol
SMILESCC(CO)CC(CO)(CO)COC(C)(C)COC(C)(C)C(O)CN1CC1C
InChIInChI=1S/C20H41NO6/c1-15(10-22)7-20(11-23,12-24)14-26-18(3,4)13-27-19(5,6)17(25)9-21-8-16(21)2/h15-17,22-25H,7-14H2,1-6H3
InChIKeyVWUPSJSEYXLBHE-UHFFFAOYSA-N
MW391.55 g/mol
LogP0.63
Rot. Bonds14

About 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol

2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol (PubChem CID 170273314) has the molecular formula C20H41NO6 and a molecular weight of 391.55 g/mol. Its IUPAC name is 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol.

Molecular Properties

Compound Name2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol
PubChem CID170273314
Molecular FormulaC20H41NO6
Molecular Weight391.55 g/mol
Exact Mass391.29
IUPAC Name2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol
SMILESCC(CO)CC(CO)(CO)COC(C)(C)COC(C)(C)C(O)CN1CC1C
InChIInChI=1S/C20H41NO6/c1-15(10-22)7-20(11-23,12-24)14-26-18(3,4)13-27-19(5,6)17(25)9-21-8-16(21)2/h15-17,22-25H,7-14H2,1-6H3
InChIKeyVWUPSJSEYXLBHE-UHFFFAOYSA-N
XLogP0.63
TPSA102.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.55
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol?
The IUPAC name of 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol (CID 170273314) is 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol.
What is the SMILES notation for 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol?
The canonical SMILES for 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol is CC(CO)CC(CO)(CO)COC(C)(C)COC(C)(C)C(O)CN1CC1C.
What is the InChIKey of 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol?
The InChIKey is VWUPSJSEYXLBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41NO6/c1-15(10-22)7-20(11-23,12-24)14-26-18(3,4)13-27-19(5,6)17(25)9-21-8-16(21)2/h15-17,22-25H,7-14H2,1-6H3.
What are the key properties of 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol?
2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol has a molecular weight of 391.55 g/mol, XLogP of 0.63, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-2-[[1-[3-hydroxy-2-methyl-4-(2-methylaziridin-1-yl)butan-2-yl]oxy-2-methylpropan-2-yl]oxymethyl]-4-methylpentane-1,5-diol is sourced from PubChem (CID 170273314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).