1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate

C53H106O23 — CID 162486788

IUPAC1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate
SMILESCC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)OC(=O)OC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)OC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O
InChIInChI=1S/C53H106O23/c1-38(2)14-62-26-51(27-63-15-39(3)54,28-64-16-40(4)55)34-72-24-48(12)75-50(61)76-49(13)25-73-37-53(32-68-20-44(8)59,33-69-21-45(9)60)36-71-23-47(11)74-46(10)22-70-35-52(29-65-17-41(5)56,30-66-18-42(6)57)31-67-19-43(7)58/h38-49,54-60H,14-37H2,1-13H3
InChIKeyLTOXXLAEGZAZLJ-UHFFFAOYSA-N
MW1111.41 g/mol
LogP2.19
Rot. Bonds52

About 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate

1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate (PubChem CID 162486788) has the molecular formula C53H106O23 and a molecular weight of 1111.41 g/mol. Its IUPAC name is 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate.

Molecular Properties

Compound Name1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate
PubChem CID162486788
Molecular FormulaC53H106O23
Molecular Weight1111.41 g/mol
Exact Mass1110.71
IUPAC Name1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate
SMILESCC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)OC(=O)OC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)OC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O
InChIInChI=1S/C53H106O23/c1-38(2)14-62-26-51(27-63-15-39(3)54,28-64-16-40(4)55)34-72-24-48(12)75-50(61)76-49(13)25-73-37-53(32-68-20-44(8)59,33-69-21-45(9)60)36-71-23-47(11)74-46(10)22-70-35-52(29-65-17-41(5)56,30-66-18-42(6)57)31-67-19-43(7)58/h38-49,54-60H,14-37H2,1-13H3
InChIKeyLTOXXLAEGZAZLJ-UHFFFAOYSA-N
XLogP2.19
TPSA297.13 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds52
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.41
LogP ≤ 52.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate with MolForge

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Related Compounds

1-[2-[2-[1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-ol
CID 162486786
1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate
CID 130245716
1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate
CID 130231028
2-(hydroxymethyl)-2-(2-hydroxypropoxymethyl)propane-1,3-diol
CID 21493299
bis(1-hydroperoxypropan-2-yl) carbonate
CID 174639053
1-[2-(1-phosphanyloxypropan-2-yloxy)propoxy]propan-2-ol
CID 59288646
1-ethoxypropan-2-ol;1-ethoxypropan-2-yl propanoate
CID 87696301
2-[[2,2-bis(hydroxymethyl)-3-(2-methylpropoxy)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175404874
dimethyl carbonate;methanol;1-methoxycarbonyloxypropan-2-yl methyl carbonate;propane-1,2-diol
CID 161167335
tert-butyl 1-(1-hydroxypropan-2-yloxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(1-hydroxypropan-2-yloxycarbonyloxy)propyl carbonate;tert-butyl 1-(2-hydroxypropoxycarbonyloxy)propan-2-yl carbonate;tert-butyl 2-(2-hydroxypropoxycarbonyloxy)propyl carbonate
CID 158897155
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
2-(2-hydroxypropoxy)propyl hydrogen carbonate
CID 87304467

Frequently Asked Questions

What is the IUPAC name of 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate?
The IUPAC name of 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate (CID 162486788) is 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate.
What is the SMILES notation for 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate?
The canonical SMILES for 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate is CC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)OC(=O)OC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)OC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O.
What is the InChIKey of 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate?
The InChIKey is LTOXXLAEGZAZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H106O23/c1-38(2)14-62-26-51(27-63-15-39(3)54,28-64-16-40(4)55)34-72-24-48(12)75-50(61)76-49(13)25-73-37-53(32-68-20-44(8)59,33-69-21-45(9)60)36-71-23-47(11)74-46(10)22-70-35-52(29-65-17-41(5)56,30-66-18-42(6)57)31-67-19-43(7)58/h38-49,54-60H,14-37H2,1-13H3.
What are the key properties of 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate?
1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate has a molecular weight of 1111.41 g/mol, XLogP of 2.19, 52 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate is sourced from PubChem (CID 162486788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).