(1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

C23H23FO8 — CID 67759063

IUPAC(1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCc2ccc(F)cc2)(C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C23H23FO8/c24-16-6-1-15(2-7-16)13-31-23(22(29)30)11-18(26)21(28)19(12-23)32-20(27)10-5-14-3-8-17(25)9-4-14/h1-10,18-19,21,25-26,28H,11-13H2,(H,29,30)/b10-5+/t18-,19+,21+,23-/m0/s1
InChIKeyGAQBMESRSOPNER-QKEKYAAFSA-N
MW446.43 g/mol
LogP2.01
Rot. Bonds7

About (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

(1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 67759063) has the molecular formula C23H23FO8 and a molecular weight of 446.43 g/mol. Its IUPAC name is (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID67759063
Molecular FormulaC23H23FO8
Molecular Weight446.43 g/mol
Exact Mass446.14
IUPAC Name(1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCc2ccc(F)cc2)(C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C23H23FO8/c24-16-6-1-15(2-7-16)13-31-23(22(29)30)11-18(26)21(28)19(12-23)32-20(27)10-5-14-3-8-17(25)9-4-14/h1-10,18-19,21,25-26,28H,11-13H2,(H,29,30)/b10-5+/t18-,19+,21+,23-/m0/s1
InChIKeyGAQBMESRSOPNER-QKEKYAAFSA-N
XLogP2.01
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
CID 67758813
(1S,3S,4R,5R)-1-[3-(2-chlorophenyl)prop-2-enoxy]-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 57054641
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 90478782
(1R,3S,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194814
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496
(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid
CID 67759293
3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 176548575
(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid
CID 67848910
(1S,3R,4S,5R)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 170924502
(1S,3R,4S,5S)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 162950206
(1S,3R,4S,5S)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 56845506
3,4-dihydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-1-[(Z)-3-pyrimidin-5-ylprop-2-enoxy]cyclohexane-1-carboxylic acid
CID 142644010

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 67759063) is (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@](OCc2ccc(F)cc2)(C(=O)O)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is GAQBMESRSOPNER-QKEKYAAFSA-N. The full InChI is InChI=1S/C23H23FO8/c24-16-6-1-15(2-7-16)13-31-23(22(29)30)11-18(26)21(28)19(12-23)32-20(27)10-5-14-3-8-17(25)9-4-14/h1-10,18-19,21,25-26,28H,11-13H2,(H,29,30)/b10-5+/t18-,19+,21+,23-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
(1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 2.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R,5R)-1-[(4-fluorophenyl)methoxy]-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 67759063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).