(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid

C17H22O9 — CID 155111984

IUPAC(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(/C=C/C(O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)cc1O
InChIInChI=1S/C17H22O9/c1-25-12-4-2-9(6-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13-15,18-21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,14?,15-,17+/m1/s1
InChIKeyJQLPZQCBUZQTMC-FKXFWEAZSA-N
MW370.35 g/mol
LogP-0.55
Rot. Bonds6

About (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid (PubChem CID 155111984) has the molecular formula C17H22O9 and a molecular weight of 370.35 g/mol. Its IUPAC name is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
PubChem CID155111984
Molecular FormulaC17H22O9
Molecular Weight370.35 g/mol
Exact Mass370.13
IUPAC Name(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(/C=C/C(O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)cc1O
InChIInChI=1S/C17H22O9/c1-25-12-4-2-9(6-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13-15,18-21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,14?,15-,17+/m1/s1
InChIKeyJQLPZQCBUZQTMC-FKXFWEAZSA-N
XLogP-0.55
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.35
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
(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
(1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 163059033
(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
(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,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
CID 162711223
(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
1,3-dihydroxy-4-[1-hydroxy-3-(4-hydroxyphenyl)prop-2-enoxy]-5-[3-(4-hydroxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123660845

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid (CID 155111984) is (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid is COc1ccc(/C=C/C(O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)cc1O.
What is the InChIKey of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
The InChIKey is JQLPZQCBUZQTMC-FKXFWEAZSA-N. The full InChI is InChI=1S/C17H22O9/c1-25-12-4-2-9(6-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13-15,18-21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,14?,15-,17+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid has a molecular weight of 370.35 g/mol, XLogP of -0.55, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155111984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).