2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol

C24H30O12 — CID 24849530

IUPAC2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol
SMILESOc1ccc(CCc2ccc(OC3OCC(O)C(O)C3O)cc2OC2OCC(O)C(O)C2O)c(O)c1
InChIInChI=1S/C24H30O12/c25-13-5-3-11(15(26)7-13)1-2-12-4-6-14(35-23-21(31)19(29)16(27)9-33-23)8-18(12)36-24-22(32)20(30)17(28)10-34-24/h3-8,16-17,19-32H,1-2,9-10H2
InChIKeyVKPLFXIZRJUMEW-UHFFFAOYSA-N
MW510.49 g/mol
LogP-1.48
Rot. Bonds7

About 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol

2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol (PubChem CID 24849530) has the molecular formula C24H30O12 and a molecular weight of 510.49 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol
PubChem CID24849530
Molecular FormulaC24H30O12
Molecular Weight510.49 g/mol
Exact Mass510.17
IUPAC Name2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol
SMILESOc1ccc(CCc2ccc(OC3OCC(O)C(O)C3O)cc2OC2OCC(O)C(O)C2O)c(O)c1
InChIInChI=1S/C24H30O12/c25-13-5-3-11(15(26)7-13)1-2-12-4-6-14(35-23-21(31)19(29)16(27)9-33-23)8-18(12)36-24-22(32)20(30)17(28)10-34-24/h3-8,16-17,19-32H,1-2,9-10H2
InChIKeyVKPLFXIZRJUMEW-UHFFFAOYSA-N
XLogP-1.48
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.49
LogP ≤ 5-1.48
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol?
The IUPAC name of 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol (CID 24849530) is 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol is Oc1ccc(CCc2ccc(OC3OCC(O)C(O)C3O)cc2OC2OCC(O)C(O)C2O)c(O)c1.
What is the InChIKey of 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol?
The InChIKey is VKPLFXIZRJUMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O12/c25-13-5-3-11(15(26)7-13)1-2-12-4-6-14(35-23-21(31)19(29)16(27)9-33-23)8-18(12)36-24-22(32)20(30)17(28)10-34-24/h3-8,16-17,19-32H,1-2,9-10H2.
What are the key properties of 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol?
2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol has a molecular weight of 510.49 g/mol, XLogP of -1.48, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dihydroxyphenyl)ethyl]-3-(3,4,5-trihydroxyoxan-2-yl)oxyphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 24849530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).