1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol

C18H20O5 — CID 74429995

IUPAC1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
SMILESC=CCc1cc(-c2cc(C(O)C(O)CO)ccc2O)ccc1O
InChIInChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2
InChIKeyLKYOLPWSGNGKSH-UHFFFAOYSA-N
MW316.35 g/mol
LogP1.88
Rot. Bonds6

About 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol

1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol (PubChem CID 74429995) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol.

Molecular Properties

Compound Name1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
PubChem CID74429995
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol
SMILESC=CCc1cc(-c2cc(C(O)C(O)CO)ccc2O)ccc1O
InChIInChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2
InChIKeyLKYOLPWSGNGKSH-UHFFFAOYSA-N
XLogP1.88
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
The IUPAC name of 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol (CID 74429995) is 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol.
What is the SMILES notation for 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
The canonical SMILES for 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol is C=CCc1cc(-c2cc(C(O)C(O)CO)ccc2O)ccc1O.
What is the InChIKey of 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
The InChIKey is LKYOLPWSGNGKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-2-3-12-8-11(4-6-15(12)20)14-9-13(5-7-16(14)21)18(23)17(22)10-19/h2,4-9,17-23H,1,3,10H2.
What are the key properties of 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol?
1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol has a molecular weight of 316.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-(4-hydroxy-3-prop-2-enylphenyl)phenyl]propane-1,2,3-triol is sourced from PubChem (CID 74429995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).