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

C21H24O5 — CID 25243322

IUPAC(2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCOc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(20(26-3)12-18(15)23)21(25)19(24)10-14-5-8-16(22)9-6-14/h4-6,8-9,11-12,19,22-24H,7,10H2,1-3H3/t19-/m0/s1
InChIKeyXTDORSAGLFPXGX-IBGZPJMESA-N
MW356.42 g/mol
LogP3.40
Rot. Bonds7

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

(2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 25243322) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
PubChem CID25243322
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
SMILESCOc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1
InChIInChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(20(26-3)12-18(15)23)21(25)19(24)10-14-5-8-16(22)9-6-14/h4-6,8-9,11-12,19,22-24H,7,10H2,1-3H3/t19-/m0/s1
InChIKeyXTDORSAGLFPXGX-IBGZPJMESA-N
XLogP3.40
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.40
H-Bond Donors ≤ 53
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)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one (CID 25243322) is (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one is COc1cc(O)c(CC=C(C)C)cc1C(=O)[C@@H](O)Cc1ccc(O)cc1.
What is the InChIKey of (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is XTDORSAGLFPXGX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24O5/c1-13(2)4-7-15-11-17(20(26-3)12-18(15)23)21(25)19(24)10-14-5-8-16(22)9-6-14/h4-6,8-9,11-12,19,22-24H,7,10H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one?
(2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 356.42 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-1-[4-hydroxy-2-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 25243322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).