(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid

C16H18O8 — CID 166464398

IUPAC(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C16H18O8/c17-10-3-1-9(7-11(10)18)2-4-14(20)24-13-5-6-16(23,15(21)22)8-12(13)19/h1-4,7,12-13,17-19,23H,5-6,8H2,(H,21,22)/b4-2+/t12-,13+,16-/m1/s1
InChIKeyNZHAXEDNFWXKBO-OTWHYEOFSA-N
MW338.31 g/mol
LogP0.38
Rot. Bonds4

About (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid

(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 166464398) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
PubChem CID166464398
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
SMILESO=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@](O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C16H18O8/c17-10-3-1-9(7-11(10)18)2-4-14(20)24-13-5-6-16(23,15(21)22)8-12(13)19/h1-4,7,12-13,17-19,23H,5-6,8H2,(H,21,22)/b4-2+/t12-,13+,16-/m1/s1
InChIKeyNZHAXEDNFWXKBO-OTWHYEOFSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
CID 166464397
(1S,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 6325421
(1S,3R,4S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 5318529
(3R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 90835443
(1S,3R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
trans-(1S,3R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 5316648
(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
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
(1S,3R,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;(1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 167593484
4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 171318625
(1R,3R,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 53393511

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid (CID 166464398) is (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid is O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@](O)(C(=O)O)C[C@H]1O.
What is the InChIKey of (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is NZHAXEDNFWXKBO-OTWHYEOFSA-N. The full InChI is InChI=1S/C16H18O8/c17-10-3-1-9(7-11(10)18)2-4-14(20)24-13-5-6-16(23,15(21)22)8-12(13)19/h1-4,7,12-13,17-19,23H,5-6,8H2,(H,21,22)/b4-2+/t12-,13+,16-/m1/s1.
What are the key properties of (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid?
(1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 338.31 g/mol, XLogP of 0.38, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 166464398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).