(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

C39H36O11 — CID 162832899

IUPAC(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
SMILESCCCCC/C(=C\C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12
InChIInChI=1S/C39H36O11/c1-2-3-4-6-23(17-37(46)50-36(39(48)49)14-21-9-12-31(41)32(42)13-21)29-20-35(45)38(47)26-11-10-24(16-30(26)29)28-19-34(44)33(43)18-27(28)22-7-5-8-25(40)15-22/h5,7-13,15-20,36,40-45,47H,2-4,6,14H2,1H3,(H,48,49)/b23-17+/t36-/m1/s1
InChIKeyDYMNWWQSNDROAV-WAVMPYPISA-N
MW680.71 g/mol
LogP7.32
Rot. Bonds12

About (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

(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 (PubChem CID 162832899) has the molecular formula C39H36O11 and a molecular weight of 680.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162832899
Molecular FormulaC39H36O11
Molecular Weight680.71 g/mol
Exact Mass680.23
IUPAC Name(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
SMILESCCCCC/C(=C\C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12
InChIInChI=1S/C39H36O11/c1-2-3-4-6-23(17-37(46)50-36(39(48)49)14-21-9-12-31(41)32(42)13-21)29-20-35(45)38(47)26-11-10-24(16-30(26)29)28-19-34(44)33(43)18-27(28)22-7-5-8-25(40)15-22/h5,7-13,15-20,36,40-45,47H,2-4,6,14H2,1H3,(H,48,49)/b23-17+/t36-/m1/s1
InChIKeyDYMNWWQSNDROAV-WAVMPYPISA-N
XLogP7.32
TPSA205.21 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 57.32
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'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC/C(=C\C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)c1cc(O)c(O)c2ccc(-c3cc(O)c(O)cc3-c3cccc(O)c3)cc12.
What is the InChIKey of (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?
The InChIKey is DYMNWWQSNDROAV-WAVMPYPISA-N. The full InChI is InChI=1S/C39H36O11/c1-2-3-4-6-23(17-37(46)50-36(39(48)49)14-21-9-12-31(41)32(42)13-21)29-20-35(45)38(47)26-11-10-24(16-30(26)29)28-19-34(44)33(43)18-27(28)22-7-5-8-25(40)15-22/h5,7-13,15-20,36,40-45,47H,2-4,6,14H2,1H3,(H,48,49)/b23-17+/t36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 680.71 g/mol, XLogP of 7.32, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162832899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).