(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid

C23H24O12 — CID 172869875

IUPAC(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C23H24O12/c1-32-16-5-3-11(7-13(16)24)20(27)34-18-10-23(31,22(29)30)9-15(26)19(18)35-21(28)12-4-6-17(33-2)14(25)8-12/h3-8,15,18-19,24-26,31H,9-10H2,1-2H3,(H,29,30)/t15-,18-,19+,23-/m1/s1
InChIKeyXMIQVXWNCFGUHF-JYISGYRJSA-N
MW492.43 g/mol
LogP0.84
Rot. Bonds7

About (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid (PubChem CID 172869875) has the molecular formula C23H24O12 and a molecular weight of 492.43 g/mol. Its IUPAC name is (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
PubChem CID172869875
Molecular FormulaC23H24O12
Molecular Weight492.43 g/mol
Exact Mass492.13
IUPAC Name(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2ccc(OC)c(O)c2)cc1O
InChIInChI=1S/C23H24O12/c1-32-16-5-3-11(7-13(16)24)20(27)34-18-10-23(31,22(29)30)9-15(26)19(18)35-21(28)12-4-6-17(33-2)14(25)8-12/h3-8,15,18-19,24-26,31H,9-10H2,1-2H3,(H,29,30)/t15-,18-,19+,23-/m1/s1
InChIKeyXMIQVXWNCFGUHF-JYISGYRJSA-N
XLogP0.84
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Related Compounds

(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 172869867
trans-(3R,5R)-3,5-bis[(3,4-dihydroxy-5-methoxybenzoyl)oxy]-1-hydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 122211020
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
(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,3S,4R,5S)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 163019757
1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid
CID 75368787
(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)-4-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,3-dihydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162927383
(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 10929258
(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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid (CID 172869875) is (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid is COc1ccc(C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)c2ccc(OC)c(O)c2)cc1O.
What is the InChIKey of (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
The InChIKey is XMIQVXWNCFGUHF-JYISGYRJSA-N. The full InChI is InChI=1S/C23H24O12/c1-32-16-5-3-11(7-13(16)24)20(27)34-18-10-23(31,22(29)30)9-15(26)19(18)35-21(28)12-4-6-17(33-2)14(25)8-12/h3-8,15,18-19,24-26,31H,9-10H2,1-2H3,(H,29,30)/t15-,18-,19+,23-/m1/s1.
What are the key properties of (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid?
(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid has a molecular weight of 492.43 g/mol, XLogP of 0.84, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172869875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).