3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

C25H32O11 — CID 87688162

IUPAC3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCOc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(OC2OC3OC3C(O)C2O)c(OC)c1
InChIInChI=1S/C25H32O11/c1-31-17-10-13(4-3-9-26)5-7-15(17)33-19(12-27)20(28)14-6-8-16(18(11-14)32-2)34-24-22(30)21(29)23-25(35-23)36-24/h5-8,10-11,19-30H,3-4,9,12H2,1-2H3
InChIKeyTYFBUGSOFGLWBG-UHFFFAOYSA-N
MW508.52 g/mol
LogP0.28
Rot. Bonds12

About 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol

3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (PubChem CID 87688162) has the molecular formula C25H32O11 and a molecular weight of 508.52 g/mol. Its IUPAC name is 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.

Molecular Properties

Compound Name3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
PubChem CID87688162
Molecular FormulaC25H32O11
Molecular Weight508.52 g/mol
Exact Mass508.19
IUPAC Name3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
SMILESCOc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(OC2OC3OC3C(O)C2O)c(OC)c1
InChIInChI=1S/C25H32O11/c1-31-17-10-13(4-3-9-26)5-7-15(17)33-19(12-27)20(28)14-6-8-16(18(11-14)32-2)34-24-22(30)21(29)23-25(35-23)36-24/h5-8,10-11,19-30H,3-4,9,12H2,1-2H3
InChIKeyTYFBUGSOFGLWBG-UHFFFAOYSA-N
XLogP0.28
TPSA159.83 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol with MolForge

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Related Compounds

(2S,3R,4R,5R,6S)-2-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-6-methyloxane-3,4,5-triol
CID 57328303
4-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-7-methyl-1,3-dioxepane-5,6-diol
CID 123471196
(2S,3R,4S,5S,6R)-2-[4-[(1S,2R)-1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propyl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162944317
(2S,3R,4S,5R)-2-[4-[(1R,2R)-1,3-dihydroxy-2-[2-hydroxy-4-(3-hydroxypropyl)phenoxy]propyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 163075845
(2S,3S,4R,5R,6S)-2-[3-[4-[(1S,2R)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124905257
(2R,3R,4R,5S,6S)-2-[3-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162886477
1-[4-[(4-hydroxy-2,7-dioxabicyclo[4.1.0]hept-5-en-3-yl)oxy]-3-methoxyphenyl]-2-[4-(3-hydroxypropyl)-2,6-dimethoxyphenoxy]propane-1,3-diol
CID 87688160
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methylphenoxy]propane-1,3-diol
CID 163017391
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)phenoxy]propane-1,3-diol
CID 162964264
2-[3-[4-[1,3-dihydroxy-1-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]oxy-3-methoxyphenyl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163045942
2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 74124623
(3R,4S,5S,6R)-2-[1-(3,4-dimethoxyphenyl)-1,3-dihydroxypropan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163017935

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The IUPAC name of 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol (CID 87688162) is 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol.
What is the SMILES notation for 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The canonical SMILES for 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is COc1cc(CCCO)ccc1OC(CO)C(O)c1ccc(OC2OC3OC3C(O)C2O)c(OC)c1.
What is the InChIKey of 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
The InChIKey is TYFBUGSOFGLWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O11/c1-31-17-10-13(4-3-9-26)5-7-15(17)33-19(12-27)20(28)14-6-8-16(18(11-14)32-2)34-24-22(30)21(29)23-25(35-23)36-24/h5-8,10-11,19-30H,3-4,9,12H2,1-2H3.
What are the key properties of 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol?
3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol has a molecular weight of 508.52 g/mol, XLogP of 0.28, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1,3-dihydroxy-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propyl]-2-methoxyphenoxy]-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol is sourced from PubChem (CID 87688162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).