(1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

C15H14O6 — CID 16728351

IUPAC(1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccc3occc3c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C15H14O6/c16-11-7-15(20,14(18)19)6-10(13(11)17)8-1-2-12-9(5-8)3-4-21-12/h1-6,11,13,16-17,20H,7H2,(H,18,19)/t11-,13-,15+/m1/s1
InChIKeyPUIUDVNZUSTDDO-KYOSRNDESA-N
MW290.27 g/mol
LogP0.76
Rot. Bonds2

About (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid

(1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (PubChem CID 16728351) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
PubChem CID16728351
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name(1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid
SMILESO=C(O)[C@]1(O)C=C(c2ccc3occc3c2)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C15H14O6/c16-11-7-15(20,14(18)19)6-10(13(11)17)8-1-2-12-9(5-8)3-4-21-12/h1-6,11,13,16-17,20H,7H2,(H,18,19)/t11-,13-,15+/m1/s1
InChIKeyPUIUDVNZUSTDDO-KYOSRNDESA-N
XLogP0.76
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid (CID 16728351) is (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is O=C(O)[C@]1(O)C=C(c2ccc3occc3c2)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is PUIUDVNZUSTDDO-KYOSRNDESA-N. The full InChI is InChI=1S/C15H14O6/c16-11-7-15(20,14(18)19)6-10(13(11)17)8-1-2-12-9(5-8)3-4-21-12/h1-6,11,13,16-17,20H,7H2,(H,18,19)/t11-,13-,15+/m1/s1.
What are the key properties of (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid?
(1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 0.76, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R)-3-(1-benzofuran-5-yl)-1,4,5-trihydroxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 16728351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).