[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C17H21NO8 — CID 25017117

IUPAC[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIInChI=1S/C17H21NO8/c1-18-16(24)17(25)7-12(21)15(23)13(8-17)26-14(22)5-3-9-2-4-10(19)11(20)6-9/h2-6,12-13,15,19-21,23,25H,7-8H2,1H3,(H,18,24)/b5-3+/t12-,13-,15+,17-/m1/s1
InChIKeyLGJOLQOPJFAIMB-NYCIAPANSA-N
MW367.35 g/mol
LogP-0.98
Rot. Bonds4

About [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 25017117) has the molecular formula C17H21NO8 and a molecular weight of 367.35 g/mol. Its IUPAC name is [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID25017117
Molecular FormulaC17H21NO8
Molecular Weight367.35 g/mol
Exact Mass367.13
IUPAC Name[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIInChI=1S/C17H21NO8/c1-18-16(24)17(25)7-12(21)15(23)13(8-17)26-14(22)5-3-9-2-4-10(19)11(20)6-9/h2-6,12-13,15,19-21,23,25H,7-8H2,1H3,(H,18,24)/b5-3+/t12-,13-,15+,17-/m1/s1
InChIKeyLGJOLQOPJFAIMB-NYCIAPANSA-N
XLogP-0.98
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.35
LogP ≤ 5-0.98
H-Bond Donors ≤ 56
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

[(1R,3R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,5-dihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25016861
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2,3,5-trihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59364399
(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
(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
ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 11326520
[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59044573
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
[2,3,5-trihydroxy-5-[3-[2-[2-[3-(methoxyamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58332678

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 25017117) is [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CNC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1.
What is the InChIKey of [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is LGJOLQOPJFAIMB-NYCIAPANSA-N. The full InChI is InChI=1S/C17H21NO8/c1-18-16(24)17(25)7-12(21)15(23)13(8-17)26-14(22)5-3-9-2-4-10(19)11(20)6-9/h2-6,12-13,15,19-21,23,25H,7-8H2,1H3,(H,18,24)/b5-3+/t12-,13-,15+,17-/m1/s1.
What are the key properties of [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 367.35 g/mol, XLogP of -0.98, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 25017117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).