(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid

C27H36O12 — CID 172869858

IUPAC(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CO[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H36O12/c1-32-18-7-15(8-19(33-2)24(18)36-5)13-38-22-12-27(31,26(29)30)11-17(28)23(22)39-14-16-9-20(34-3)25(37-6)21(10-16)35-4/h7-10,17,22-23,28,31H,11-14H2,1-6H3,(H,29,30)/t17-,22-,23-,27+/m1/s1
InChIKeyQOSGTHJAYKYYQC-UOWZRNCZSA-N
MW552.57 g/mol
LogP2.18
Rot. Bonds13

About (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid

(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid (PubChem CID 172869858) has the molecular formula C27H36O12 and a molecular weight of 552.57 g/mol. Its IUPAC name is (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
PubChem CID172869858
Molecular FormulaC27H36O12
Molecular Weight552.57 g/mol
Exact Mass552.22
IUPAC Name(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESCOc1cc(CO[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C27H36O12/c1-32-18-7-15(8-19(33-2)24(18)36-5)13-38-22-12-27(31,26(29)30)11-17(28)23(22)39-14-16-9-20(34-3)25(37-6)21(10-16)35-4/h7-10,17,22-23,28,31H,11-14H2,1-6H3,(H,29,30)/t17-,22-,23-,27+/m1/s1
InChIKeyQOSGTHJAYKYYQC-UOWZRNCZSA-N
XLogP2.18
TPSA151.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

trans-(3R,5R)-1-hydroxy-3,4,5-tris[(3,4,5-trimethoxybenzoyl)oxy]cyclohexane-1-carboxylic acid
CID 172869856
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
1,3,5-trihydroxy-4-[3-(4-hydroxy-3-methoxyphenyl)propanoyloxy]cyclohexane-1-carboxylic acid
CID 137473867
(1R,3R,4S,5R)-3,4-bis[(3,4-dimethoxybenzoyl)oxy]-1,5-dihydroxycyclohexane-1-carboxylic acid
CID 172869867
1-methyl-2-(3,4,5-trimethoxyphenyl)cyclopropane-1-carboxylic acid
CID 82122753
[5-(acetyloxymethyl)-2,3-dimethoxyphenyl] 2-iodo-3,4,5-trimethoxybenzoate
CID 102392980
(1S,3S,4R,5S)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 162892333
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,3R,4R,5R)-1,3,4-trihydroxy-5-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]cyclohexane-1-carboxylic acid
CID 123977560
2-aminoacetic acid;1,2,3-trimethoxy-5-[(2-methylcyclopropyl)methyl]benzene
CID 67301313
(3,4,5-trimethoxyphenyl)methyl 3,5-dimethylbenzoate
CID 18154749

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid (CID 172869858) is (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid is COc1cc(CO[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is QOSGTHJAYKYYQC-UOWZRNCZSA-N. The full InChI is InChI=1S/C27H36O12/c1-32-18-7-15(8-19(33-2)24(18)36-5)13-38-22-12-27(31,26(29)30)11-17(28)23(22)39-14-16-9-20(34-3)25(37-6)21(10-16)35-4/h7-10,17,22-23,28,31H,11-14H2,1-6H3,(H,29,30)/t17-,22-,23-,27+/m1/s1.
What are the key properties of (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid?
(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 552.57 g/mol, XLogP of 2.18, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[(3,4,5-trimethoxyphenyl)methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172869858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).