(2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one

C20H22O5 — CID 25243249

IUPAC(2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
SMILESCC(C)=CCc1cc(C(=O)[C@@H](O)Cc2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C20H22O5/c1-12(2)3-6-14-10-16(18(23)11-17(14)22)20(25)19(24)9-13-4-7-15(21)8-5-13/h3-5,7-8,10-11,19,21-24H,6,9H2,1-2H3/t19-/m0/s1
InChIKeyCKTWDPLSBZYVGK-IBGZPJMESA-N
MW342.39 g/mol
LogP3.10
Rot. Bonds6

About (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one

(2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 25243249) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
PubChem CID25243249
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name(2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
SMILESCC(C)=CCc1cc(C(=O)[C@@H](O)Cc2ccc(O)cc2)c(O)cc1O
InChIInChI=1S/C20H22O5/c1-12(2)3-6-14-10-16(18(23)11-17(14)22)20(25)19(24)9-13-4-7-15(21)8-5-13/h3-5,7-8,10-11,19,21-24H,6,9H2,1-2H3/t19-/m0/s1
InChIKeyCKTWDPLSBZYVGK-IBGZPJMESA-N
XLogP3.10
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.10
H-Bond Donors ≤ 54
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 (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one (CID 25243249) is (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one is CC(C)=CCc1cc(C(=O)[C@@H](O)Cc2ccc(O)cc2)c(O)cc1O.
What is the InChIKey of (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is CKTWDPLSBZYVGK-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22O5/c1-12(2)3-6-14-10-16(18(23)11-17(14)22)20(25)19(24)9-13-4-7-15(21)8-5-13/h3-5,7-8,10-11,19,21-24H,6,9H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
(2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 342.39 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 25243249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).