2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

C34H38O11 — CID 163097708

IUPAC2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCCCCCC(=CC(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)cc1C=Cc1cc(O)c(O)cc1CCCO
InChIInChI=1S/C34H38O11/c1-2-3-4-6-23(18-33(42)45-32(34(43)44)14-20-8-11-26(36)27(37)13-20)25-19-31(41)30(40)17-24(25)10-9-22-16-29(39)28(38)15-21(22)7-5-12-35/h8-11,13,15-19,32,35-41H,2-7,12,14H2,1H3,(H,43,44)
InChIKeyCDCRKKPZEUYYCO-UHFFFAOYSA-N
MW622.67 g/mol
LogP5.22
Rot. Bonds15

About 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid

2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid (PubChem CID 163097708) has the molecular formula C34H38O11 and a molecular weight of 622.67 g/mol. Its IUPAC name is 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
PubChem CID163097708
Molecular FormulaC34H38O11
Molecular Weight622.67 g/mol
Exact Mass622.24
IUPAC Name2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid
SMILESCCCCCC(=CC(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)cc1C=Cc1cc(O)c(O)cc1CCCO
InChIInChI=1S/C34H38O11/c1-2-3-4-6-23(18-33(42)45-32(34(43)44)14-20-8-11-26(36)27(37)13-20)25-19-31(41)30(40)17-24(25)10-9-22-16-29(39)28(38)15-21(22)7-5-12-35/h8-11,13,15-19,32,35-41H,2-7,12,14H2,1H3,(H,43,44)
InChIKeyCDCRKKPZEUYYCO-UHFFFAOYSA-N
XLogP5.22
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.67
LogP ≤ 55.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-[2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxypropanoic acid
CID 163101093
(2R)-2-[(E)-3-[7-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]-3,4-dihydroxynaphthalen-1-yl]oct-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 162832899
3-(3,4-dihydroxyphenyl)-2-propanoyloxypropanoic acid
CID 123213816
acetic acid;2-[(E)-3-[2-(carboxymethyl)-3,4-dihydroxyphenyl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
CID 131676209
(2R,3S)-2-[(E)-3-[2-[(E)-2-[4,5-dihydroxy-2-(3-hydroxyphenyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyl]oxy-4-(ethylamino)-3-(3,4,5-trihydroxyphenyl)butanoic acid
CID 162857593
(2R)-3-(3,4-dihydroxyphenyl)-2-[3-[7-(3,4-dihydroxyphenyl)-3,4-dihydroxynaphthalen-1-yl]prop-2-enoyloxy]propanoic acid
CID 163071923
(2S)-2-octadecanoyloxy-3-phenylpropanoic acid
CID 98548395
(2R,3R)-4-[3-[(1S)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid
CID 162956763
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(Z)-hexadec-9-enoyl]amino]propanoic acid
CID 171116762
[(2R)-1-(3,4-dihydroxyphenyl)-3-oxopentan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162861414
(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
CID 171116777
4-(3,4-dihydroxyphenyl)butan-2-yl tetracosanoate
CID 101213174

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?
The IUPAC name of 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid (CID 163097708) is 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid is CCCCCC(=CC(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)cc1C=Cc1cc(O)c(O)cc1CCCO.
What is the InChIKey of 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?
The InChIKey is CDCRKKPZEUYYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O11/c1-2-3-4-6-23(18-33(42)45-32(34(43)44)14-20-8-11-26(36)27(37)13-20)25-19-31(41)30(40)17-24(25)10-9-22-16-29(39)28(38)15-21(22)7-5-12-35/h8-11,13,15-19,32,35-41H,2-7,12,14H2,1H3,(H,43,44).
What are the key properties of 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid?
2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid has a molecular weight of 622.67 g/mol, XLogP of 5.22, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[4,5-dihydroxy-2-(3-hydroxypropyl)phenyl]ethenyl]-4,5-dihydroxyphenyl]oct-2-enoyloxy]-3-(3,4-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 163097708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).