5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one

C20H18O6 — CID 11013649

IUPAC5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
SMILESC=C(C)C(O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C20H18O6/c1-10(2)16(23)6-12-5-11(3-4-15(12)22)14-9-26-18-8-13(21)7-17(24)19(18)20(14)25/h3-5,7-9,16,21-24H,1,6H2,2H3
InChIKeyUGBJBPPUHGPDNB-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.06
Rot. Bonds4

About 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one

5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one (PubChem CID 11013649) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
PubChem CID11013649
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one
SMILESC=C(C)C(O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
InChIInChI=1S/C20H18O6/c1-10(2)16(23)6-12-5-11(3-4-15(12)22)14-9-26-18-8-13(21)7-17(24)19(18)20(14)25/h3-5,7-9,16,21-24H,1,6H2,2H3
InChIKeyUGBJBPPUHGPDNB-UHFFFAOYSA-N
XLogP3.06
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one (CID 11013649) is 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one is C=C(C)C(O)Cc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O.
What is the InChIKey of 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
The InChIKey is UGBJBPPUHGPDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-10(2)16(23)6-12-5-11(3-4-15(12)22)14-9-26-18-8-13(21)7-17(24)19(18)20(14)25/h3-5,7-9,16,21-24H,1,6H2,2H3.
What are the key properties of 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one?
5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one has a molecular weight of 354.36 g/mol, XLogP of 3.06, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[4-hydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]chromen-4-one is sourced from PubChem (CID 11013649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).