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

C25H28O5 — CID 163049010

IUPAC1-[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
SMILESC=C(C)[C@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)c1O
InChIInChI=1S/C25H28O5/c1-15(2)5-8-18-13-17(6-10-21(18)26)7-11-22(27)19-9-12-23(28)20(25(19)30)14-24(29)16(3)4/h5-7,9-13,24,26,28-30H,3,8,14H2,1-2,4H3/t24-/m1/s1
InChIKeyKRGKQKIVQSNVTD-XMMPIXPASA-N
MW408.49 g/mol
LogP4.69
Rot. Bonds8

About 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

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 (PubChem CID 163049010) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID163049010
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name1-[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
SMILESC=C(C)[C@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)c1O
InChIInChI=1S/C25H28O5/c1-15(2)5-8-18-13-17(6-10-21(18)26)7-11-22(27)19-9-12-23(28)20(25(19)30)14-24(29)16(3)4/h5-7,9-13,24,26,28-30H,3,8,14H2,1-2,4H3/t24-/m1/s1
InChIKeyKRGKQKIVQSNVTD-XMMPIXPASA-N
XLogP4.69
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(E)-3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-enyl)phenyl]prop-2-en-1-one
CID 155520011
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-[(1E)-3-methylbuta-1,3-dienyl]phenyl]prop-2-en-1-one
CID 101096321
1-[2,4-dihydroxy-3-[(6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]phenyl]-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 163043999
(E)-1-[2,4-dihydroxy-3-[(2S)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925583
1-[2,4-dihydroxy-3-[(2R)-2-hydroxy-3-methylbut-3-enyl]phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 162925584
3-(4-chlorophenyl)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
CID 69473253
(Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 58645080
(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 6247097
(E)-1-[4-ethyl-2-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 142960806
methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
4-ethenyl-2-(3-methylbut-2-enyl)phenol
CID 101116334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)[C@H](O)Cc1c(O)ccc(C(=O)C=Cc2ccc(O)c(CC=C(C)C)c2)c1O.
What is the InChIKey of 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?
The InChIKey is KRGKQKIVQSNVTD-XMMPIXPASA-N. The full InChI is InChI=1S/C25H28O5/c1-15(2)5-8-18-13-17(6-10-21(18)26)7-11-22(27)19-9-12-23(28)20(25(19)30)14-24(29)16(3)4/h5-7,9-13,24,26,28-30H,3,8,14H2,1-2,4H3/t24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 408.49 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163049010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).