(5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C16H18O8 — CID 166850925

IUPAC(5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=CC1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIInChI=1S/C16H18O8/c17-8-16(23)6-12(20)15(22)13(7-16)24-14(21)4-2-9-1-3-10(18)11(19)5-9/h1-5,8,12-13,15,18-20,22-23H,6-7H2/b4-2+
InChIKeyALBXYQWERQZLFZ-DUXPYHPUSA-N
MW338.31 g/mol
LogP-0.53
Rot. Bonds4

About (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

(5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 166850925) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID166850925
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Name(5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=CC1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIInChI=1S/C16H18O8/c17-8-16(23)6-12(20)15(22)13(7-16)24-14(21)4-2-9-1-3-10(18)11(19)5-9/h1-5,8,12-13,15,18-20,22-23H,6-7H2/b4-2+
InChIKeyALBXYQWERQZLFZ-DUXPYHPUSA-N
XLogP-0.53
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-formyl-3,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 142555200
[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59044573
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
(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
(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
[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25017117
(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

Frequently Asked Questions

What is the IUPAC name of (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 166850925) is (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=CC1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1.
What is the InChIKey of (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is ALBXYQWERQZLFZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C16H18O8/c17-8-16(23)6-12(20)15(22)13(7-16)24-14(21)4-2-9-1-3-10(18)11(19)5-9/h1-5,8,12-13,15,18-20,22-23H,6-7H2/b4-2+.
What are the key properties of (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
(5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 338.31 g/mol, XLogP of -0.53, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2,3,5-trihydroxycyclohexyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 166850925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).