(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

C25H28O12 — CID 172869867

IUPAC(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-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(OC)c2)cc1OC
InChIInChI=1S/C25H28O12/c1-32-16-7-5-13(9-18(16)34-3)22(27)36-20-12-25(31,24(29)30)11-15(26)21(20)37-23(28)14-6-8-17(33-2)19(10-14)35-4/h5-10,15,20-21,26,31H,11-12H2,1-4H3,(H,29,30)/t15-,20-,21+,25-/m1/s1
InChIKeyJYHKQXXGXPLZET-UZZXEVGKSA-N
MW520.49 g/mol
LogP1.44
Rot. Bonds9

About (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid

(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid (PubChem CID 172869867) has the molecular formula C25H28O12 and a molecular weight of 520.49 g/mol. Its IUPAC name is (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
PubChem CID172869867
Molecular FormulaC25H28O12
Molecular Weight520.49 g/mol
Exact Mass520.16
IUPAC Name(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-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(OC)c2)cc1OC
InChIInChI=1S/C25H28O12/c1-32-16-7-5-13(9-18(16)34-3)22(27)36-20-12-25(31,24(29)30)11-15(26)21(20)37-23(28)14-6-8-17(33-2)19(10-14)35-4/h5-10,15,20-21,26,31H,11-12H2,1-4H3,(H,29,30)/t15-,20-,21+,25-/m1/s1
InChIKeyJYHKQXXGXPLZET-UZZXEVGKSA-N
XLogP1.44
TPSA167.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

(1R,3R,4S,5R)-1,3-dihydroxy-4,5-bis[(3-hydroxy-4-methoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869875
trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
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
(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
(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,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,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4-dihydroxy-5-(4-hydroxy-3,5-dimethoxybenzoyl)oxycyclohexane-1-carboxylic acid
CID 46185595
ethane;methyl 4-(2,2-difluorocyclopropyl)oxy-3-methoxybenzoate
CID 144796424
[(1aS,2S,2aS,3S,5R,5aS,6S,7aR)-3-acetyloxy-2,5-dihydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 3,4-dimethoxybenzoate
CID 162927292
[(3R,4R)-4-phenylpiperidin-3-yl] 3,4-dimethoxybenzoate
CID 59674872
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
1,3,4-trihydroxy-5-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
CID 25124927

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid?
The IUPAC name of (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid (CID 172869867) is (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-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(OC)c2)cc1OC.
What is the InChIKey of (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid?
The InChIKey is JYHKQXXGXPLZET-UZZXEVGKSA-N. The full InChI is InChI=1S/C25H28O12/c1-32-16-7-5-13(9-18(16)34-3)22(27)36-20-12-25(31,24(29)30)11-15(26)21(20)37-23(28)14-6-8-17(33-2)19(10-14)35-4/h5-10,15,20-21,26,31H,11-12H2,1-4H3,(H,29,30)/t15-,20-,21+,25-/m1/s1.
What are the key properties of (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid?
(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid has a molecular weight of 520.49 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 172869867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).