[(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C18H23NO7 — CID 138627164

IUPAC[(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCNC(=O)[C@]1(O)CC[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIInChI=1S/C18H23NO7/c1-2-19-17(24)18(25)8-7-13(21)15(10-18)26-16(23)6-4-11-3-5-12(20)14(22)9-11/h3-6,9,13,15,20-22,25H,2,7-8,10H2,1H3,(H,19,24)/b6-4+/t13-,15-,18+/m1/s1
InChIKeyZSZQQQVBNYIKKA-KBKLEAOHSA-N
MW365.38 g/mol
LogP0.43
Rot. Bonds5

About [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 138627164) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID138627164
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Name[(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCNC(=O)[C@]1(O)CC[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIInChI=1S/C18H23NO7/c1-2-19-17(24)18(25)8-7-13(21)15(10-18)26-16(23)6-4-11-3-5-12(20)14(22)9-11/h3-6,9,13,15,20-22,25H,2,7-8,10H2,1H3,(H,19,24)/b6-4+/t13-,15-,18+/m1/s1
InChIKeyZSZQQQVBNYIKKA-KBKLEAOHSA-N
XLogP0.43
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.43
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

[(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,3R,4S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3-dihydroxycyclohexane-1-carboxylic acid
CID 166464398
[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25017117
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
trans-(3S,5S)-3,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4-dihydroxycyclohexane-1-carboxylic acid
CID 162954739
(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
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 91333625
[(1R,2R,3R,5S)-5-(cyclopropylcarbamoyl)-2,3,5-trihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59364399
ethyl (1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylate
CID 11326520
[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
(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 [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 138627164) is [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCNC(=O)[C@]1(O)CC[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1.
What is the InChIKey of [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is ZSZQQQVBNYIKKA-KBKLEAOHSA-N. The full InChI is InChI=1S/C18H23NO7/c1-2-19-17(24)18(25)8-7-13(21)15(10-18)26-16(23)6-4-11-3-5-12(20)14(22)9-11/h3-6,9,13,15,20-22,25H,2,7-8,10H2,1H3,(H,19,24)/b6-4+/t13-,15-,18+/m1/s1.
What are the key properties of [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 365.38 g/mol, XLogP of 0.43, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-(ethylcarbamoyl)-2,5-dihydroxycyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 138627164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).