3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

C16H18O8 — CID 176548575

IUPAC3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)cc1)OC1(C(=O)O)CC(O)C(O)C(O)C1
InChIInChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-16(15(22)23)7-11(18)14(21)12(19)8-16/h1-6,11-12,14,17-19,21H,7-8H2,(H,22,23)/b6-3+
InChIKeySMTYFLZDZRNFJI-ZZXKWVIFSA-N
MW338.31 g/mol
LogP-0.35
Rot. Bonds4

About 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid

3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 176548575) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID176548575
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)cc1)OC1(C(=O)O)CC(O)C(O)C(O)C1
InChIInChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-16(15(22)23)7-11(18)14(21)12(19)8-16/h1-6,11-12,14,17-19,21H,7-8H2,(H,22,23)/b6-3+
InChIKeySMTYFLZDZRNFJI-ZZXKWVIFSA-N
XLogP-0.35
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
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,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[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 56845506
(1S,3R,4S,5S)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 162950206
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
(1S,3S,4R,5R)-3,4-dihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1-propoxycyclohexane-1-carboxylic acid
CID 67758813
(1R,3S,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194814
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 90478782
(1S,3S,4S,5S)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 6453496
trans-(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid
CID 131636627
(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
trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate
CID 163194771
(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid
CID 167577632

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 176548575) is 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)cc1)OC1(C(=O)O)CC(O)C(O)C(O)C1.
What is the InChIKey of 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is SMTYFLZDZRNFJI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H18O8/c17-10-4-1-9(2-5-10)3-6-13(20)24-16(15(22)23)7-11(18)14(21)12(19)8-16/h1-6,11-12,14,17-19,21H,7-8H2,(H,22,23)/b6-3+.
What are the key properties of 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of -0.35, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 176548575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).