3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol

C37H70O22 — CID 166046749

IUPAC3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
SMILESOCC(O)COCC(O)COCC(O)COC(COCC(COC(COCC(O)CO)COCC1CO1)OCCC(O)COCC(O)COCC1CO1)COCC1CO1
InChIInChI=1S/C37H70O22/c38-3-27(41)6-47-9-29(43)10-48-12-31(45)13-55-32(16-52-20-36-24-58-36)15-51-18-34(22-56-33(14-49-7-28(42)4-39)17-53-21-37-25-59-37)54-2-1-26(40)5-46-8-30(44)11-50-19-35-23-57-35/h26-45H,1-25H2
InChIKeyLXKPTBNXFIYWEV-UHFFFAOYSA-N
MW866.94 g/mol
LogP-4.99
Rot. Bonds44

About 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol

3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol (PubChem CID 166046749) has the molecular formula C37H70O22 and a molecular weight of 866.94 g/mol. Its IUPAC name is 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
PubChem CID166046749
Molecular FormulaC37H70O22
Molecular Weight866.94 g/mol
Exact Mass866.44
IUPAC Name3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
SMILESOCC(O)COCC(O)COCC(O)COC(COCC(COC(COCC(O)CO)COCC1CO1)OCCC(O)COCC(O)COCC1CO1)COCC1CO1
InChIInChI=1S/C37H70O22/c38-3-27(41)6-47-9-29(43)10-48-12-31(45)13-55-32(16-52-20-36-24-58-36)15-51-18-34(22-56-33(14-49-7-28(42)4-39)17-53-21-37-25-59-37)54-2-1-26(40)5-46-8-30(44)11-50-19-35-23-57-35/h26-45H,1-25H2
InChIKeyLXKPTBNXFIYWEV-UHFFFAOYSA-N
XLogP-4.99
TPSA300.96 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.94
LogP ≤ 5-4.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
The IUPAC name of 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol (CID 166046749) is 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol is OCC(O)COCC(O)COCC(O)COC(COCC(COC(COCC(O)CO)COCC1CO1)OCCC(O)COCC(O)COCC1CO1)COCC1CO1.
What is the InChIKey of 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
The InChIKey is LXKPTBNXFIYWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H70O22/c38-3-27(41)6-47-9-29(43)10-48-12-31(45)13-55-32(16-52-20-36-24-58-36)15-51-18-34(22-56-33(14-49-7-28(42)4-39)17-53-21-37-25-59-37)54-2-1-26(40)5-46-8-30(44)11-50-19-35-23-57-35/h26-45H,1-25H2.
What are the key properties of 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol?
3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol has a molecular weight of 866.94 g/mol, XLogP of -4.99, 44 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[1-[3-[1-(2,3-dihydroxypropoxy)-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-[3-hydroxy-4-[2-hydroxy-3-(oxiran-2-ylmethoxy)propoxy]butoxy]propoxy]-3-(oxiran-2-ylmethoxy)propan-2-yl]oxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol is sourced from PubChem (CID 166046749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).