3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol

C18H22O7 — CID 162349316

IUPAC3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol
SMILESOc1ccc(C(O)C(O)COCC(O)C(O)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H22O7/c19-13-5-1-11(2-6-13)17(23)15(21)9-25-10-16(22)18(24)12-3-7-14(20)8-4-12/h1-8,15-24H,9-10H2
InChIKeyPGUQCTDBARYWEG-UHFFFAOYSA-N
MW350.37 g/mol
LogP0.60
Rot. Bonds8

About 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol

3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol (PubChem CID 162349316) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol
PubChem CID162349316
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol
SMILESOc1ccc(C(O)C(O)COCC(O)C(O)c2ccc(O)cc2)cc1
InChIInChI=1S/C18H22O7/c19-13-5-1-11(2-6-13)17(23)15(21)9-25-10-16(22)18(24)12-3-7-14(20)8-4-12/h1-8,15-24H,9-10H2
InChIKeyPGUQCTDBARYWEG-UHFFFAOYSA-N
XLogP0.60
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.37
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
3-ethoxy-1-(4-phenylphenyl)propane-1,2-diol
CID 175226150
ethyl 3,4-dihydroxy-4-(4-hydroxyphenyl)butanoate
CID 171896820
4-(1-hydroxy-2,2-dimethoxyethyl)phenol
CID 15515162
N-[4-[3-[2,3-dihydroxy-3-[4-[2-hydroxyethyl(nitro)amino]phenyl]propoxy]-1,2-dihydroxypropyl]phenyl]-N-(2-hydroxyethyl)nitramide
CID 88521134
tert-butyl N-[2,3-dihydroxy-3-[4-(4-hydroxyphenyl)phenyl]propyl]carbamate
CID 170833086
2-(2,2-dihydroxyethoxy)ethane-1,1-diol;phenol
CID 70186106
[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]azanium
CID 6931144
4-[1-hydroxy-2-(1-propoxypropan-2-ylamino)propyl]phenol
CID 141426889
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
4-(1-ethoxypropan-2-yl)phenol
CID 91168138
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol?
The IUPAC name of 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol (CID 162349316) is 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol.
What is the SMILES notation for 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol?
The canonical SMILES for 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol is Oc1ccc(C(O)C(O)COCC(O)C(O)c2ccc(O)cc2)cc1.
What is the InChIKey of 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol?
The InChIKey is PGUQCTDBARYWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c19-13-5-1-11(2-6-13)17(23)15(21)9-25-10-16(22)18(24)12-3-7-14(20)8-4-12/h1-8,15-24H,9-10H2.
What are the key properties of 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol?
3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol has a molecular weight of 350.37 g/mol, XLogP of 0.60, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxy-3-(4-hydroxyphenyl)propoxy]-1-(4-hydroxyphenyl)propane-1,2-diol is sourced from PubChem (CID 162349316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).