5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol

C18H35NO8 — CID 170116233

IUPAC5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol
SMILESCNCC1OCC(C(C)(C)OC2OCC(C(C)(C)O)C(O)C2O)C(O)C1O
InChIInChI=1S/C18H35NO8/c1-17(2,24)9-7-26-16(15(23)12(9)20)27-18(3,4)10-8-25-11(6-19-5)14(22)13(10)21/h9-16,19-24H,6-8H2,1-5H3
InChIKeyCUFPONFELCGDPU-UHFFFAOYSA-N
MW393.48 g/mol
LogP-1.80
Rot. Bonds6

About 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol

5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol (PubChem CID 170116233) has the molecular formula C18H35NO8 and a molecular weight of 393.48 g/mol. Its IUPAC name is 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol.

Molecular Properties

Compound Name5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol
PubChem CID170116233
Molecular FormulaC18H35NO8
Molecular Weight393.48 g/mol
Exact Mass393.24
IUPAC Name5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol
SMILESCNCC1OCC(C(C)(C)OC2OCC(C(C)(C)O)C(O)C2O)C(O)C1O
InChIInChI=1S/C18H35NO8/c1-17(2,24)9-7-26-16(15(23)12(9)20)27-18(3,4)10-8-25-11(6-19-5)14(22)13(10)21/h9-16,19-24H,6-8H2,1-5H3
InChIKeyCUFPONFELCGDPU-UHFFFAOYSA-N
XLogP-1.80
TPSA140.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.48
LogP ≤ 5-1.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol?
The IUPAC name of 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol (CID 170116233) is 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol.
What is the SMILES notation for 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol?
The canonical SMILES for 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol is CNCC1OCC(C(C)(C)OC2OCC(C(C)(C)O)C(O)C2O)C(O)C1O.
What is the InChIKey of 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol?
The InChIKey is CUFPONFELCGDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO8/c1-17(2,24)9-7-26-16(15(23)12(9)20)27-18(3,4)10-8-25-11(6-19-5)14(22)13(10)21/h9-16,19-24H,6-8H2,1-5H3.
What are the key properties of 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol?
5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol has a molecular weight of 393.48 g/mol, XLogP of -1.80, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,4-dihydroxy-5-(2-hydroxypropan-2-yl)oxan-2-yl]oxypropan-2-yl]-2-(methylaminomethyl)oxane-3,4-diol is sourced from PubChem (CID 170116233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).