(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid

C23H30O14 — CID 11191791

IUPAC(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H30O14/c1-34-13-6-10(2-4-12(13)36-21-20(30)19(29)18(28)15(9-24)37-21)3-5-16(26)35-14-8-23(33,22(31)32)7-11(25)17(14)27/h2-6,11,14-15,17-21,24-25,27-30,33H,7-9H2,1H3,(H,31,32)/b5-3+/t11-,14-,15+,17-,18+,19-,20+,21+,23+/m1/s1
InChIKeyWGPJMKWCIFKCET-XRGTWEPOSA-N
MW530.48 g/mol
LogP-2.87
Rot. Bonds8

About (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid (PubChem CID 11191791) has the molecular formula C23H30O14 and a molecular weight of 530.48 g/mol. Its IUPAC name is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
PubChem CID11191791
Molecular FormulaC23H30O14
Molecular Weight530.48 g/mol
Exact Mass530.16
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid
SMILESCOc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H30O14/c1-34-13-6-10(2-4-12(13)36-21-20(30)19(29)18(28)15(9-24)37-21)3-5-16(26)35-14-8-23(33,22(31)32)7-11(25)17(14)27/h2-6,11,14-15,17-21,24-25,27-30,33H,7-9H2,1H3,(H,31,32)/b5-3+/t11-,14-,15+,17-,18+,19-,20+,21+,23+/m1/s1
InChIKeyWGPJMKWCIFKCET-XRGTWEPOSA-N
XLogP-2.87
TPSA232.90 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 5-2.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927
(1S,3S,4R,5S)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162892333
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
3-[3-methoxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 163045196
ethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
CID 162884525
(1E,6E)-5-hydroxy-1,7-bis[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 136750321
(E)-3-[4-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 75536013
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol
CID 10427460
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163194138
(1E,4Z,6E)-5-hydroxy-7-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-[3-methoxy-4-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]hepta-1,4,6-trien-3-one
CID 157010218
(1E,6E)-1-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-methoxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 142940094
(1S,3S,4R,5S)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 102178107

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid (CID 11191791) is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid is COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is WGPJMKWCIFKCET-XRGTWEPOSA-N. The full InChI is InChI=1S/C23H30O14/c1-34-13-6-10(2-4-12(13)36-21-20(30)19(29)18(28)15(9-24)37-21)3-5-16(26)35-14-8-23(33,22(31)32)7-11(25)17(14)27/h2-6,11,14-15,17-21,24-25,27-30,33H,7-9H2,1H3,(H,31,32)/b5-3+/t11-,14-,15+,17-,18+,19-,20+,21+,23+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 530.48 g/mol, XLogP of -2.87, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 11191791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).