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

C19H24O8 — CID 67758813

IUPAC(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
SMILESCCCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1
InChIInChI=1S/C19H24O8/c1-2-9-26-19(18(24)25)10-14(21)17(23)15(11-19)27-16(22)8-5-12-3-6-13(20)7-4-12/h3-8,14-15,17,20-21,23H,2,9-11H2,1H3,(H,24,25)/b8-5+/t14-,15+,17+,19-/m0/s1
InChIKeyONUSBPUMWPMHFX-FWNYMQQESA-N
MW380.39 g/mol
LogP1.08
Rot. Bonds7

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

(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid (PubChem CID 67758813) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
PubChem CID67758813
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
SMILESCCCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1
InChIInChI=1S/C19H24O8/c1-2-9-26-19(18(24)25)10-14(21)17(23)15(11-19)27-16(22)8-5-12-3-6-13(20)7-4-12/h3-8,14-15,17,20-21,23H,2,9-11H2,1H3,(H,24,25)/b8-5+/t14-,15+,17+,19-/m0/s1
InChIKeyONUSBPUMWPMHFX-FWNYMQQESA-N
XLogP1.08
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.08
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)-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)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-[3-(3-methoxyphenyl)propoxy]cyclohexane-1-carboxylic acid
CID 67759293
(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
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)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid (CID 67758813) is (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid is CCCO[C@@]1(C(=O)O)C[C@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1.
What is the InChIKey of (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid?
The InChIKey is ONUSBPUMWPMHFX-FWNYMQQESA-N. The full InChI is InChI=1S/C19H24O8/c1-2-9-26-19(18(24)25)10-14(21)17(23)15(11-19)27-16(22)8-5-12-3-6-13(20)7-4-12/h3-8,14-15,17,20-21,23H,2,9-11H2,1H3,(H,24,25)/b8-5+/t14-,15+,17+,19-/m0/s1.
What are the key properties of (1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid?
(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid has a molecular weight of 380.39 g/mol, XLogP of 1.08, 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-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 67758813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).