2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid

C21H26O9 — CID 158304934

IUPAC2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid
SMILESCC(=O)OCc1ccc(OC2O[C@H](C(C)=O)[C@@H](C)[C@H](C)[C@H]2OC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C21H26O9/c1-10-11(2)19(28-14(5)24)21(30-18(10)12(3)22)29-17-7-6-15(9-27-13(4)23)8-16(17)20(25)26/h6-8,10-11,18-19,21H,9H2,1-5H3,(H,25,26)/t10-,11-,18-,19+,21?/m0/s1
InChIKeyFQLODOSPCWQBFQ-RWFJZONWSA-N
MW422.43 g/mol
LogP2.34
Rot. Bonds7

About 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid

2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid (PubChem CID 158304934) has the molecular formula C21H26O9 and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid.

Molecular Properties

Compound Name2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid
PubChem CID158304934
Molecular FormulaC21H26O9
Molecular Weight422.43 g/mol
Exact Mass422.16
IUPAC Name2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid
SMILESCC(=O)OCc1ccc(OC2O[C@H](C(C)=O)[C@@H](C)[C@H](C)[C@H]2OC(C)=O)c(C(=O)O)c1
InChIInChI=1S/C21H26O9/c1-10-11(2)19(28-14(5)24)21(30-18(10)12(3)22)29-17-7-6-15(9-27-13(4)23)8-16(17)20(25)26/h6-8,10-11,18-19,21H,9H2,1-5H3,(H,25,26)/t10-,11-,18-,19+,21?/m0/s1
InChIKeyFQLODOSPCWQBFQ-RWFJZONWSA-N
XLogP2.34
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid with MolForge

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Related Compounds

[(3R,4R,5S,6R)-2-acetyl-5-acetyloxy-6-bromo-3-methyloxan-4-yl] acetate;5-formyl-2-hydroxybenzoic acid;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-formylbenzoate;methyl 2-[(2S,3R,4S,5S,6S)-6-acetyl-3,4-diacetyloxy-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate;methyl 5-formyl-2-hydroxybenzoate
CID 165058040
benzyl 2-[(2S,3R,4S,5S,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxy-5-(hydroxymethyl)benzoate
CID 165053401
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2-aminooxyethylcarbamoyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 138650520
methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 159202020
methyl (2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-formyl-2-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 170180708
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-methoxy-4-phenylmethoxycarbonylphenoxy)oxane-2-carboxylate
CID 163851383
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;5-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxybenzoic acid;tris(carbon dioxide);methyl (2S,3S,4S,5R,6S)-5-acetyloxy-6-[4-(acetyloxymethyl)-2-[2-[2-[2-[2-[2-[2-[[5-(acetyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]oxybenzoyl]amino]ethoxy]ethoxy]ethyl-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]-3,4-dimethyloxane-2-carboxylate
CID 161422015
[(3S,4S,6S)-5-acetyloxy-6-[2-(acetyloxymethyl)-4-tritiophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
CID 163495145
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
5-amino-2-[(2R,3R,4R,5R)-3,4,5-triacetyloxyoxan-2-yl]oxybenzoic acid
CID 146662946

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid?
The IUPAC name of 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid (CID 158304934) is 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid.
What is the SMILES notation for 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid?
The canonical SMILES for 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid is CC(=O)OCc1ccc(OC2O[C@H](C(C)=O)[C@@H](C)[C@H](C)[C@H]2OC(C)=O)c(C(=O)O)c1.
What is the InChIKey of 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid?
The InChIKey is FQLODOSPCWQBFQ-RWFJZONWSA-N. The full InChI is InChI=1S/C21H26O9/c1-10-11(2)19(28-14(5)24)21(30-18(10)12(3)22)29-17-7-6-15(9-27-13(4)23)8-16(17)20(25)26/h6-8,10-11,18-19,21H,9H2,1-5H3,(H,25,26)/t10-,11-,18-,19+,21?/m0/s1.
What are the key properties of 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid?
2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid has a molecular weight of 422.43 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S,5S,6S)-6-acetyl-3-acetyloxy-4,5-dimethyloxan-2-yl]oxy-5-(acetyloxymethyl)benzoic acid is sourced from PubChem (CID 158304934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).