6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one

C27H24O5 — CID 163086598

IUPAC6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one
SMILESO=C1C=C(C=Cc2ccccc2)CC(c2cc(O)cc(O)c2)C(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C27H24O5/c28-21-10-18(7-6-17-4-2-1-3-5-17)11-24(20-12-22(29)15-23(30)13-20)25(16-21)19-8-9-26(31)27(32)14-19/h1-10,12-15,24-25,29-32H,11,16H2
InChIKeyYWRWOKCDBFSFCZ-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.38
Rot. Bonds4

About 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one

6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one (PubChem CID 163086598) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one
PubChem CID163086598
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Name6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one
SMILESO=C1C=C(C=Cc2ccccc2)CC(c2cc(O)cc(O)c2)C(c2ccc(O)c(O)c2)C1
InChIInChI=1S/C27H24O5/c28-21-10-18(7-6-17-4-2-1-3-5-17)11-24(20-12-22(29)15-23(30)13-20)25(16-21)19-8-9-26(31)27(32)14-19/h1-10,12-15,24-25,29-32H,11,16H2
InChIKeyYWRWOKCDBFSFCZ-UHFFFAOYSA-N
XLogP5.38
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-6-phenyl-4-(2-phenylethenyl)cyclohex-3-ene-1-carboxylate
CID 2842470
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 6321058
2-(3,4-dihydroxyphenyl)-8-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroquinoline-3,5,7-triol
CID 163757250
4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-2-yl]benzene-1,2-diol
CID 163190490
4-[(2S,3R)-3-(3,5-dihydroxyphenyl)-4-hydroxy-6-[(2R,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol
CID 162846578
4-[2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
CID 6321060
2-(2-phenylethenyl)benzene-1,4-diol
CID 54196246
(6S,7R)-6-(3,4-dihydroxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3,7-triol
CID 162862077
4-(3,4-dihydroxyphenyl)-5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-3,4-dihydrochromen-2-one
CID 52937586
benzene-1,3,5-triol;(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 68742693
(2S)-2-(4-hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one
CID 125416659
4-[(E)-2-[4-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,2-diol
CID 71680339

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one?
The IUPAC name of 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one (CID 163086598) is 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one.
What is the SMILES notation for 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one?
The canonical SMILES for 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one is O=C1C=C(C=Cc2ccccc2)CC(c2cc(O)cc(O)c2)C(c2ccc(O)c(O)c2)C1.
What is the InChIKey of 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one?
The InChIKey is YWRWOKCDBFSFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O5/c28-21-10-18(7-6-17-4-2-1-3-5-17)11-24(20-12-22(29)15-23(30)13-20)25(16-21)19-8-9-26(31)27(32)14-19/h1-10,12-15,24-25,29-32H,11,16H2.
What are the key properties of 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one?
6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one has a molecular weight of 428.48 g/mol, XLogP of 5.38, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydroxyphenyl)-5-(3,5-dihydroxyphenyl)-3-(2-phenylethenyl)cyclohept-2-en-1-one is sourced from PubChem (CID 163086598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).