3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid

C23H30O12 — CID 51693792

IUPAC3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESCC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-16(26)17(27)18(28)22(34-15)35-19-13(24)7-11(20(29)30)8-14(19)25/h3,7-8,12,15-18,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,16+,17+,18+,22+/m1/s1
InChIKeyPEERGVFNQUXNQA-OSWQJVDYSA-N
MW498.48 g/mol
LogP0.02
Rot. Bonds7

About 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid

3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid (PubChem CID 51693792) has the molecular formula C23H30O12 and a molecular weight of 498.48 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
PubChem CID51693792
Molecular FormulaC23H30O12
Molecular Weight498.48 g/mol
Exact Mass498.17
IUPAC Name3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
SMILESCC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-16(26)17(27)18(28)22(34-15)35-19-13(24)7-11(20(29)30)8-14(19)25/h3,7-8,12,15-18,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,16+,17+,18+,22+/m1/s1
InChIKeyPEERGVFNQUXNQA-OSWQJVDYSA-N
XLogP0.02
TPSA203.44 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.48
LogP ≤ 50.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid with MolForge

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Related Compounds

3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 11968477
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 72992759
[(2R,3S,4S,5R,6S)-6-[(2,5-dihydroxy-2-methyl-4-oxo-3H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 10506563
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 101488418
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 102417842
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 163092066
3,5-dihydroxy-4-[(2R,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-4-yl]oxybenzoic acid
CID 163017593
[6-(4-benzoyl-3,5-dihydroxy-2,6-dimethylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 85332839
[6-(2,4-dihydroxy-6-methoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 162866214
[(2S,3S,4S,5R,6S)-6-(3,4-dihydroxybenzoyl)oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
CID 163060075
4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
CID 15178252
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butyl-4-hydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 155563746

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid?
The IUPAC name of 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid (CID 51693792) is 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid is CC(C)(O)[C@@H]1CC=C(C(=O)OC[C@@H]2O[C@@H](Oc3c(O)cc(C(=O)O)cc3O)[C@@H](O)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid?
The InChIKey is PEERGVFNQUXNQA-OSWQJVDYSA-N. The full InChI is InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)21(31)33-9-15-16(26)17(27)18(28)22(34-15)35-19-13(24)7-11(20(29)30)8-14(19)25/h3,7-8,12,15-18,22,24-28,32H,4-6,9H2,1-2H3,(H,29,30)/t12-,15+,16+,17+,18+,22+/m1/s1.
What are the key properties of 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid?
3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid has a molecular weight of 498.48 g/mol, XLogP of 0.02, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 51693792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).