(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

C18H22O10 — CID 162979551

IUPAC(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)O[C@@H]2[C@H](O)[C@@H](O)C[C@H](O)[C@H]2C(=O)O)cc(OC)c1O
InChIInChI=1S/C18H22O10/c1-26-11-5-8(6-12(27-2)16(11)23)3-4-13(21)28-17-14(18(24)25)9(19)7-10(20)15(17)22/h3-6,9-10,14-15,17,19-20,22-23H,7H2,1-2H3,(H,24,25)/t9-,10-,14+,15+,17-/m0/s1
InChIKeyPKTSIJBLELMGBI-NGALJYNOSA-N
MW398.36 g/mol
LogP-0.48
Rot. Bonds6

About (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid

(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (PubChem CID 162979551) has the molecular formula C18H22O10 and a molecular weight of 398.36 g/mol. Its IUPAC name is (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
PubChem CID162979551
Molecular FormulaC18H22O10
Molecular Weight398.36 g/mol
Exact Mass398.12
IUPAC Name(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(C=CC(=O)O[C@@H]2[C@H](O)[C@@H](O)C[C@H](O)[C@H]2C(=O)O)cc(OC)c1O
InChIInChI=1S/C18H22O10/c1-26-11-5-8(6-12(27-2)16(11)23)3-4-13(21)28-17-14(18(24)25)9(19)7-10(20)15(17)22/h3-6,9-10,14-15,17,19-20,22-23H,7H2,1-2H3,(H,24,25)/t9-,10-,14+,15+,17-/m0/s1
InChIKeyPKTSIJBLELMGBI-NGALJYNOSA-N
XLogP-0.48
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 5-0.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

acetyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 87453578
sulfo 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 162822304
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 171478862
[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]oxan-2-yl]methoxy]oxan-3-yl] 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 74327017
sodium (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 139662068
[(1R,3S,5S,6R,7S)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162959685
[(6S,7R)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 58582889
[6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 22255697
[(1R,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 162895756
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
[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2S,3S,4R,5R)-4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 10533120

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid (CID 162979551) is (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is COc1cc(C=CC(=O)O[C@@H]2[C@H](O)[C@@H](O)C[C@H](O)[C@H]2C(=O)O)cc(OC)c1O.
What is the InChIKey of (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
The InChIKey is PKTSIJBLELMGBI-NGALJYNOSA-N. The full InChI is InChI=1S/C18H22O10/c1-26-11-5-8(6-12(27-2)16(11)23)3-4-13(21)28-17-14(18(24)25)9(19)7-10(20)15(17)22/h3-6,9-10,14-15,17,19-20,22-23H,7H2,1-2H3,(H,24,25)/t9-,10-,14+,15+,17-/m0/s1.
What are the key properties of (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid?
(1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid has a molecular weight of 398.36 g/mol, XLogP of -0.48, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S,6S)-3,4,6-trihydroxy-2-[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 162979551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).