(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid

C25H26O12 — CID 166464397

IUPAC(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@](O)(C(=O)O)C[C@H]1O.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H18O8.C9H8O4/c17-10-3-1-9(7-11(10)18)2-4-14(20)24-13-5-6-16(23,15(21)22)8-12(13)19;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,7,12-13,17-19,23H,5-6,8H2,(H,21,22);1-5,10-11H,(H,12,13)/b2*4-2+/t12-,13+,16-;/m1./s1
InChIKeyCLAJBBSSGRDOAE-BIEAJACISA-N
MW518.47 g/mol
LogP1.58
Rot. Bonds6

About (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 166464397) has the molecular formula C25H26O12 and a molecular weight of 518.47 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
PubChem CID166464397
Molecular FormulaC25H26O12
Molecular Weight518.47 g/mol
Exact Mass518.14
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@](O)(C(=O)O)C[C@H]1O.O=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C16H18O8.C9H8O4/c17-10-3-1-9(7-11(10)18)2-4-14(20)24-13-5-6-16(23,15(21)22)8-12(13)19;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,7,12-13,17-19,23H,5-6,8H2,(H,21,22);1-5,10-11H,(H,12,13)/b2*4-2+/t12-,13+,16-;/m1./s1
InChIKeyCLAJBBSSGRDOAE-BIEAJACISA-N
XLogP1.58
TPSA222.28 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 51.58
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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 (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid (CID 166464397) is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@](O)(C(=O)O)C[C@H]1O.O=C(O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is CLAJBBSSGRDOAE-BIEAJACISA-N. The full InChI is InChI=1S/C16H18O8.C9H8O4/c17-10-3-1-9(7-11(10)18)2-4-14(20)24-13-5-6-16(23,15(21)22)8-12(13)19;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,7,12-13,17-19,23H,5-6,8H2,(H,21,22);1-5,10-11H,(H,12,13)/b2*4-2+/t12-,13+,16-;/m1./s1.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 518.47 g/mol, XLogP of 1.58, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 166464397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).