2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

C17H36O10 — CID 167106238

IUPAC2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOCC(CO)(CO)COCC(CO)(COC)COCC(CO)(CO)CO
InChIInChI=1S/C17H36O10/c1-24-9-16(6-21,7-22)12-27-14-17(8-23,10-25-2)13-26-11-15(3-18,4-19)5-20/h18-23H,3-14H2,1-2H3
InChIKeyYRTRLCIPWPQFSU-UHFFFAOYSA-N
MW400.47 g/mol
LogP-2.77
Rot. Bonds18

About 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 167106238) has the molecular formula C17H36O10 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID167106238
Molecular FormulaC17H36O10
Molecular Weight400.47 g/mol
Exact Mass400.23
IUPAC Name2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCOCC(CO)(CO)COCC(CO)(COC)COCC(CO)(CO)CO
InChIInChI=1S/C17H36O10/c1-24-9-16(6-21,7-22)12-27-14-17(8-23,10-25-2)13-26-11-15(3-18,4-19)5-20/h18-23H,3-14H2,1-2H3
InChIKeyYRTRLCIPWPQFSU-UHFFFAOYSA-N
XLogP-2.77
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 5-2.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

3-methoxy-2-[[3-methoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propan-1-ol
CID 170224357
2-[[3-hydroxy-2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 11038293
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
2-(hydroxymethyl)-2-(methoxymethoxymethyl)propane-1,3-diol
CID 13418080
2-[[2-[[2-[[2-(dodecoxymethyl)-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propoxy]methyl]-3-methoxy-2-(methoxymethyl)propan-1-ol
CID 170388026
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
2-[[2,2-bis(hydroxymethyl)-3-(2-methylpropoxy)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175404874
2-[[2,2-bis(ethenoxymethyl)-3-hydroxypropoxy]methyl]-2-(ethenoxymethyl)propane-1,3-diol
CID 166530667
1,3-dimethoxy-2,2-bis(methoxymethyl)propane;1,3-dimethoxy-2-[[3-methoxy-2,2-bis(methoxymethyl)propoxy]methyl]-2-(methoxymethyl)propane;1,3-dimethoxy-2-(methoxymethyl)propane
CID 158311699
2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 161328567
hexane-1,6-diol;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87123368
1-deuterio-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175690399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 167106238) is 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is COCC(CO)(CO)COCC(CO)(COC)COCC(CO)(CO)CO.
What is the InChIKey of 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is YRTRLCIPWPQFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O10/c1-24-9-16(6-21,7-22)12-27-14-17(8-23,10-25-2)13-26-11-15(3-18,4-19)5-20/h18-23H,3-14H2,1-2H3.
What are the key properties of 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 400.47 g/mol, XLogP of -2.77, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2,2-bis(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)-3-methoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 167106238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).