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

C25H30O5 — CID 25243325

IUPAC(2S)-1-[2,4-dihydroxy-3,5-bis(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)c(CC=C(C)C)c1O
InChIInChI=1S/C25H30O5/c1-15(2)5-9-18-14-21(24(29)20(23(18)28)12-6-16(3)4)25(30)22(27)13-17-7-10-19(26)11-8-17/h5-8,10-11,14,22,26-29H,9,12-13H2,1-4H3/t22-/m0/s1
InChIKeyVMDPAFNBQPVUSZ-QFIPXVFZSA-N
MW410.51 g/mol
LogP4.61
Rot. Bonds8

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

(2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one (PubChem CID 25243325) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one
PubChem CID25243325
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(2S)-1-[2,4-dihydroxy-3,5-bis(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)c(CC=C(C)C)c1O
InChIInChI=1S/C25H30O5/c1-15(2)5-9-18-14-21(24(29)20(23(18)28)12-6-16(3)4)25(30)22(27)13-17-7-10-19(26)11-8-17/h5-8,10-11,14,22,26-29H,9,12-13H2,1-4H3/t22-/m0/s1
InChIKeyVMDPAFNBQPVUSZ-QFIPXVFZSA-N
XLogP4.61
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]propan-1-one
CID 131837189
2-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propanoic acid
CID 131837132
1-[2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propane-1,2-dione
CID 90910133
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 163049010
3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]propanoic acid
CID 5316551
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 5316802
3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 72776640
3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-methylpropanoic acid
CID 70475803
1-[2-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone
CID 44604289
2,6-bis[(4-hydroxyphenyl)methyl]-3,4-dimethylphenol
CID 22925950
(E,4R)-4-hydroxy-5-(4-hydroxyphenyl)-1-phenylpent-1-en-3-one
CID 163942767

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
The IUPAC name of (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one (CID 25243325) is (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one.
What is the SMILES notation for (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
The canonical SMILES for (2S)-1-[2,4-dihydroxy-3,5-bis(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)c(CC=C(C)C)c1O.
What is the InChIKey of (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
The InChIKey is VMDPAFNBQPVUSZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30O5/c1-15(2)5-9-18-14-21(24(29)20(23(18)28)12-6-16(3)4)25(30)22(27)13-17-7-10-19(26)11-8-17/h5-8,10-11,14,22,26-29H,9,12-13H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one?
(2S)-1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one has a molecular weight of 410.51 g/mol, XLogP of 4.61, 8 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-3,5-bis(3-methylbut-2-enyl)phenyl]-2-hydroxy-3-(4-hydroxyphenyl)propan-1-one is sourced from PubChem (CID 25243325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).