trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate

C17H20O9 — CID 163194771

IUPACtrans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC(=O)/C=C\c2ccc(O)c(O)c2)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C17H20O9/c1-25-16(24)17(7-12(20)15(23)13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,23H,7-8H2,1H3/b5-3-/t12-,13-,15?,17?/m1/s1
InChIKeyYKLASSTYJKBGIY-YMICSQMHSA-N
MW368.34 g/mol
LogP-0.56
Rot. Bonds4

About trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate

trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate (PubChem CID 163194771) has the molecular formula C17H20O9 and a molecular weight of 368.34 g/mol. Its IUPAC name is trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate
PubChem CID163194771
Molecular FormulaC17H20O9
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Nametrans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1(OC(=O)/C=C\c2ccc(O)c(O)c2)C[C@@H](O)C(O)[C@H](O)C1
InChIInChI=1S/C17H20O9/c1-25-16(24)17(7-12(20)15(23)13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,23H,7-8H2,1H3/b5-3-/t12-,13-,15?,17?/m1/s1
InChIKeyYKLASSTYJKBGIY-YMICSQMHSA-N
XLogP-0.56
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 5-0.56
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,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
(1S,3R,4S,5S)-1,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 162950206
trans-(3S,5S)-1,4-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 132988885
trans-(3R,5R)-1,3,5-tris[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-4-hydroxycyclohexane-1-carboxylic acid
CID 131636627
[(1R,2R,3R,5S)-2,3,5-trihydroxy-5-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 59044573
1,3,4,5-tetrakis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 6124435
(1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid;(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-1,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,5-dihydroxycyclohexane-1-carboxylic acid;trans-(3R,5R)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3,5-trihydroxycyclohexane-1-carboxylic acid
CID 167577632
[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
3,4,5-trihydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 176548575
[(1R,2S,3R,5R)-2,3,5-trihydroxy-5-(methylcarbamoyl)cyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 25017117
1-[3-(2,3-dihydroxyphenyl)prop-2-enoyloxy]-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,5-dihydroxycyclohexane-1-carboxylic acid
CID 163071039

Frequently Asked Questions

What is the IUPAC name of trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate (CID 163194771) is trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate is COC(=O)C1(OC(=O)/C=C\c2ccc(O)c(O)c2)C[C@@H](O)C(O)[C@H](O)C1.
What is the InChIKey of trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
The InChIKey is YKLASSTYJKBGIY-YMICSQMHSA-N. The full InChI is InChI=1S/C17H20O9/c1-25-16(24)17(7-12(20)15(23)13(21)8-17)26-14(22)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-21,23H,7-8H2,1H3/b5-3-/t12-,13-,15?,17?/m1/s1.
What are the key properties of trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate?
trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate has a molecular weight of 368.34 g/mol, XLogP of -0.56, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (3R,5R)-1-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 163194771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).