methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate

C17H20O9 — CID 44815054

IUPACmethyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O/C=C/C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C17H20O9/c1-25-16(23)17(24)7-13(21)15(22)14(8-17)26-5-4-10(18)9-2-3-11(19)12(20)6-9/h2-6,13-15,19-22,24H,7-8H2,1H3/b5-4+/t13-,14-,15+,17-/m1/s1
InChIKeyMLQGANHIVKQAEG-SLSMAVLLSA-N
MW368.34 g/mol
LogP-0.40
Rot. Bonds5

About methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate

methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 44815054) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID44815054
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Namemethyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O/C=C/C(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C17H20O9/c1-25-16(23)17(24)7-13(21)15(22)14(8-17)26-5-4-10(18)9-2-3-11(19)12(20)6-9/h2-6,13-15,19-22,24H,7-8H2,1H3/b5-4+/t13-,14-,15+,17-/m1/s1
InChIKeyMLQGANHIVKQAEG-SLSMAVLLSA-N
XLogP-0.40
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
CID 11671431
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,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25017117
methyl (1R,3S,4S,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylate
CID 22297569
[(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,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
(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
methyl 3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,5-dihydroxy-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylate
CID 73037042

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate (CID 44815054) is methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](O/C=C/C(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate?
The InChIKey is MLQGANHIVKQAEG-SLSMAVLLSA-N. The full InChI is InChI=1S/C17H20O9/c1-25-16(23)17(24)7-13(21)15(22)14(8-17)26-5-4-10(18)9-2-3-11(19)12(20)6-9/h2-6,13-15,19-22,24H,7-8H2,1H3/b5-4+/t13-,14-,15+,17-/m1/s1.
What are the key properties of methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate?
methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 368.34 g/mol, XLogP of -0.40, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)-3-oxoprop-1-enoxy]-1,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 44815054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).