4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

C18H20O10 — CID 171318625

IUPAC4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(=O)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H20O10/c1-9(19)27-16-13(22)7-18(26,17(24)25)8-14(16)28-15(23)5-3-10-2-4-11(20)12(21)6-10/h2-6,13-14,16,20-22,26H,7-8H2,1H3,(H,24,25)/b5-3+
InChIKeyBRMYXJWXTCELRG-HWKANZROSA-N
MW396.35 g/mol
LogP-0.08
Rot. Bonds5

About 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 171318625) has the molecular formula C18H20O10 and a molecular weight of 396.35 g/mol. Its IUPAC name is 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
PubChem CID171318625
Molecular FormulaC18H20O10
Molecular Weight396.35 g/mol
Exact Mass396.11
IUPAC Name4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
SMILESCC(=O)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H20O10/c1-9(19)27-16-13(22)7-18(26,17(24)25)8-14(16)28-15(23)5-3-10-2-4-11(20)12(21)6-10/h2-6,13-14,16,20-22,26H,7-8H2,1H3,(H,24,25)/b5-3+
InChIKeyBRMYXJWXTCELRG-HWKANZROSA-N
XLogP-0.08
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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
(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,3R,4R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxy-5-methoxycyclohexane-1-carboxylic acid
CID 102412699
(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,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,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
(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 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid (CID 171318625) is 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid is CC(=O)OC1C(O)CC(O)(C(=O)O)CC1OC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is BRMYXJWXTCELRG-HWKANZROSA-N. The full InChI is InChI=1S/C18H20O10/c1-9(19)27-16-13(22)7-18(26,17(24)25)8-14(16)28-15(23)5-3-10-2-4-11(20)12(21)6-10/h2-6,13-14,16,20-22,26H,7-8H2,1H3,(H,24,25)/b5-3+.
What are the key properties of 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid?
4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 396.35 g/mol, XLogP of -0.08, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 171318625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).