2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol

C22H30O7 — CID 91208357

IUPAC2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol
SMILESOCCC(O)C(O)(OCCOCc1ccccc1)C(CO)OCc1ccccc1
InChIInChI=1S/C22H30O7/c23-12-11-20(25)22(26,21(15-24)28-17-19-9-5-2-6-10-19)29-14-13-27-16-18-7-3-1-4-8-18/h1-10,20-21,23-26H,11-17H2
InChIKeyBCFRBNACUDBVTG-UHFFFAOYSA-N
MW406.48 g/mol
LogP1.23
Rot. Bonds14

About 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol

2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol (PubChem CID 91208357) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol.

Molecular Properties

Compound Name2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol
PubChem CID91208357
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol
SMILESOCCC(O)C(O)(OCCOCc1ccccc1)C(CO)OCc1ccccc1
InChIInChI=1S/C22H30O7/c23-12-11-20(25)22(26,21(15-24)28-17-19-9-5-2-6-10-19)29-14-13-27-16-18-7-3-1-4-8-18/h1-10,20-21,23-26H,11-17H2
InChIKeyBCFRBNACUDBVTG-UHFFFAOYSA-N
XLogP1.23
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-(2-phenylmethoxyethoxy)pentane-1,3-diol
CID 66870835
(3S)-3,5-bis(phenylmethoxy)pentan-1-ol
CID 15168221
(3R)-5-phenylmethoxypentane-1,3-diol
CID 73332901
(3R)-3,7-bis(phenylmethoxy)heptan-1-ol
CID 135025227
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
1-(2-phenylmethoxyethoxy)ethanol
CID 121292346
2-(trifluoromethoxy)ethoxymethylbenzene
CID 154682514
(2R)-2-fluoro-4-phenylmethoxybutan-1-ol
CID 129405204
1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol
CID 11226026
2-(2-phenylmethoxyethoxy)ethoxymethanol
CID 57257914
(2S)-15-phenylmethoxypentadecane-1,2-diol
CID 101081021

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol?
The IUPAC name of 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol (CID 91208357) is 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol.
What is the SMILES notation for 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol?
The canonical SMILES for 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol is OCCC(O)C(O)(OCCOCc1ccccc1)C(CO)OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol?
The InChIKey is BCFRBNACUDBVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O7/c23-12-11-20(25)22(26,21(15-24)28-17-19-9-5-2-6-10-19)29-14-13-27-16-18-7-3-1-4-8-18/h1-10,20-21,23-26H,11-17H2.
What are the key properties of 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol?
2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol has a molecular weight of 406.48 g/mol, XLogP of 1.23, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-3-(2-phenylmethoxyethoxy)hexane-1,3,4,6-tetrol is sourced from PubChem (CID 91208357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).