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

C16H26O7 — CID 175594454

IUPAC2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COCC(CO)(CO)COc1ccccc1
InChIInChI=1S/C16H26O7/c17-6-15(7-18,8-19)11-22-12-16(9-20,10-21)13-23-14-4-2-1-3-5-14/h1-5,17-21H,6-13H2
InChIKeyRRPHGIDZYUQHLJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.98
Rot. Bonds12

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

2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175594454) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175594454
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)COCC(CO)(CO)COc1ccccc1
InChIInChI=1S/C16H26O7/c17-6-15(7-18,8-19)11-22-12-16(9-20,10-21)13-23-14-4-2-1-3-5-14/h1-5,17-21H,6-13H2
InChIKeyRRPHGIDZYUQHLJ-UHFFFAOYSA-N
XLogP-0.98
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
CID 11974408
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-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 70595915
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] 2-benzoyl-3-oxo-3-phenylpropanoate
CID 139632726
2-methyl-2-(phenoxymethyl)butan-1-ol
CID 86182983
2-(hydroxymethyl)-2-(4-phenylmethoxybutoxymethyl)propane-1,3-diol
CID 131987442
2-phenoxy-2-(phenoxymethyl)propanedioyl dichloride
CID 139838807
2-methyl-3-phenoxy-2-phenylpropanoic acid
CID 174875676
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
phenol;2,2,2-trifluoroethoxybenzene
CID 174967121
2,2-difluoropropoxybenzene
CID 10997493
2-(2-hydroxyethoxy)ethanol;phenoxymethylbenzene
CID 174311801

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 175594454) is 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)COCC(CO)(CO)COc1ccccc1.
What is the InChIKey of 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is RRPHGIDZYUQHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c17-6-15(7-18,8-19)11-22-12-16(9-20,10-21)13-23-14-4-2-1-3-5-14/h1-5,17-21H,6-13H2.
What are the key properties of 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 330.38 g/mol, XLogP of -0.98, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-bis(hydroxymethyl)-3-phenoxypropoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175594454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).