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

C17H20O9 — CID 102412699

IUPAC(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid
SMILESCO[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H20O9/c1-25-13-8-17(24,16(22)23)7-12(20)15(13)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKeyOKCBMOZKAGOVLF-AWOKGZDASA-N
MW368.34 g/mol
LogP0.01
Rot. Bonds5

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

(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid (PubChem CID 102412699) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid
PubChem CID102412699
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid
SMILESCO[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C17H20O9/c1-25-13-8-17(24,16(22)23)7-12(20)15(13)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t12-,13-,15-,17+/m1/s1
InChIKeyOKCBMOZKAGOVLF-AWOKGZDASA-N
XLogP0.01
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

(1S,4R,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 6325421
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,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
(1S,3R,4R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162927383
(1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163059033
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-[(E)-3-(3-hydroxy-4-methylphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 148586560
(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
(1S,3S,4R,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 102178107
(1S,3R,4R,5R)-3-(2-carboxyacetyl)oxy-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 162973772
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid (CID 102412699) is (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid is CO[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid?
The InChIKey is OKCBMOZKAGOVLF-AWOKGZDASA-N. The full InChI is InChI=1S/C17H20O9/c1-25-13-8-17(24,16(22)23)7-12(20)15(13)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,24H,7-8H2,1H3,(H,22,23)/b5-3+/t12-,13-,15-,17+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid has a molecular weight of 368.34 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 102412699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).