[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate

C20H22O6 — CID 102227582

IUPAC[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCOc1c(O)ccc(OC(=O)c2c(C)cc(O)cc2O)c1CC=C(C)C
InChIInChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3
InChIKeyRGGLERSJYRMVRI-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.85
Rot. Bonds5

About [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate

[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 102227582) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID102227582
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
SMILESCOc1c(O)ccc(OC(=O)c2c(C)cc(O)cc2O)c1CC=C(C)C
InChIInChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3
InChIKeyRGGLERSJYRMVRI-UHFFFAOYSA-N
XLogP3.85
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate (CID 102227582) is [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate is COc1c(O)ccc(OC(=O)c2c(C)cc(O)cc2O)c1CC=C(C)C.
What is the InChIKey of [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is RGGLERSJYRMVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-11(2)5-6-14-17(8-7-15(22)19(14)25-4)26-20(24)18-12(3)9-13(21)10-16(18)23/h5,7-10,21-23H,6H2,1-4H3.
What are the key properties of [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate?
[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 358.39 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 102227582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).