3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol

C40H50O9 — CID 10508688

IUPAC3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol
SMILESOCC(O)COC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C40H50O9/c41-21-37(42)26-47-40(31-48-38(27-43-22-33-13-5-1-6-14-33)28-44-23-34-15-7-2-8-16-34)32-49-39(29-45-24-35-17-9-3-10-18-35)30-46-25-36-19-11-4-12-20-36/h1-20,37-42H,21-32H2
InChIKeyZSBOFMFMVIFALQ-UHFFFAOYSA-N
MW674.83 g/mol
LogP5.36
Rot. Bonds26

About 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol

3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol (PubChem CID 10508688) has the molecular formula C40H50O9 and a molecular weight of 674.83 g/mol. Its IUPAC name is 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol
PubChem CID10508688
Molecular FormulaC40H50O9
Molecular Weight674.83 g/mol
Exact Mass674.35
IUPAC Name3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol
SMILESOCC(O)COC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1
InChIInChI=1S/C40H50O9/c41-21-37(42)26-47-40(31-48-38(27-43-22-33-13-5-1-6-14-33)28-44-23-34-15-7-2-8-16-34)32-49-39(29-45-24-35-17-9-3-10-18-35)30-46-25-36-19-11-4-12-20-36/h1-20,37-42H,21-32H2
InChIKeyZSBOFMFMVIFALQ-UHFFFAOYSA-N
XLogP5.36
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.83
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol with MolForge

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Related Compounds

CID 172760983
CID 172760983
(2S)-2-phenoxy-3-phenylmethoxypropan-1-ol
CID 22831407
[1-[2,3-bis(phenylmethoxy)propoxymethoxy]-3-phenylmethoxypropan-2-yl]oxymethylbenzene
CID 57272060
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
2-phenylmethoxyethane-1,1-diol
CID 59866645
3-(1-hydroxy-2-phenylethoxy)propane-1,2-diol
CID 23498170
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2R,3R,4S,5R,6R)-2-[1,3-bis[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101449850
3-(2-phenylmethoxyhexadecoxy)propane-1,2-diol
CID 23238760
2-(hydroxymethyl)-3-phenylmethoxypropanoic acid
CID 151037448
3-[3-[2-[2,3-bis(2,3-dihydroxypropoxy)propoxy]-3-[tert-butyl(diphenyl)silyl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]propane-1,2-diol
CID 162348767
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol?
The IUPAC name of 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol (CID 10508688) is 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol.
What is the SMILES notation for 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol?
The canonical SMILES for 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol is OCC(O)COC(COC(COCc1ccccc1)COCc1ccccc1)COC(COCc1ccccc1)COCc1ccccc1.
What is the InChIKey of 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol?
The InChIKey is ZSBOFMFMVIFALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O9/c41-21-37(42)26-47-40(31-48-38(27-43-22-33-13-5-1-6-14-33)28-44-23-34-15-7-2-8-16-34)32-49-39(29-45-24-35-17-9-3-10-18-35)30-46-25-36-19-11-4-12-20-36/h1-20,37-42H,21-32H2.
What are the key properties of 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol?
3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol has a molecular weight of 674.83 g/mol, XLogP of 5.36, 26 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis[1,3-bis(phenylmethoxy)propan-2-yloxy]propan-2-yloxy]propane-1,2-diol is sourced from PubChem (CID 10508688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).