(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid

C23H24O8 — CID 67848910

IUPAC(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@@](COc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C23H24O8/c24-16-9-6-15(7-10-16)8-11-20(26)31-19-13-23(22(28)29,12-18(25)21(19)27)14-30-17-4-2-1-3-5-17/h1-11,18-19,21,24-25,27H,12-14H2,(H,28,29)/t18-,19+,21+,23-/m0/s1
InChIKeyQKNYQUIPYHCSPA-KPYOPSEVSA-N
MW428.44 g/mol
LogP1.98
Rot. Bonds7

About (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid

(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 67848910) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID67848910
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid
SMILESO=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@@](COc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1O
InChIInChI=1S/C23H24O8/c24-16-9-6-15(7-10-16)8-11-20(26)31-19-13-23(22(28)29,12-18(25)21(19)27)14-30-17-4-2-1-3-5-17/h1-11,18-19,21,24-25,27H,12-14H2,(H,28,29)/t18-,19+,21+,23-/m0/s1
InChIKeyQKNYQUIPYHCSPA-KPYOPSEVSA-N
XLogP1.98
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 51.98
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,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-propoxycyclohexane-1-carboxylic acid
CID 67758813
(3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-phenylprop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 71592173
(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
(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,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,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 7067333
(1S,3R,4R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 139557019
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid (CID 67848910) is (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid is O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@@](COc2ccccc2)(C(=O)O)C[C@H](O)[C@H]1O.
What is the InChIKey of (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is QKNYQUIPYHCSPA-KPYOPSEVSA-N. The full InChI is InChI=1S/C23H24O8/c24-16-9-6-15(7-10-16)8-11-20(26)31-19-13-23(22(28)29,12-18(25)21(19)27)14-30-17-4-2-1-3-5-17/h1-11,18-19,21,24-25,27H,12-14H2,(H,28,29)/t18-,19+,21+,23-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid?
(1S,3S,4R,5R)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 428.44 g/mol, XLogP of 1.98, 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)-3,4-dihydroxy-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-1-(phenoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67848910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).