2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid

C27H38O16 — CID 11006628

IUPAC2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H38O16/c1-12-18(32)20(34)21(35)26(39-12)43-22-14(7-8-37-16(22)10-29)40-27-24(42-25(36)13-5-3-2-4-6-13)23(38-11-17(30)31)19(33)15(9-28)41-27/h2-6,12,14-16,18-24,26-29,32-35H,7-11H2,1H3,(H,30,31)/t12-,14+,15+,16+,18+,19-,20+,21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyUVUFTCRIUWEERV-IDVFCXJASA-N
MW618.59 g/mol
LogP-2.86
Rot. Bonds11

About 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid

2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid (PubChem CID 11006628) has the molecular formula C27H38O16 and a molecular weight of 618.59 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid
PubChem CID11006628
Molecular FormulaC27H38O16
Molecular Weight618.59 g/mol
Exact Mass618.22
IUPAC Name2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid
SMILESC[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C27H38O16/c1-12-18(32)20(34)21(35)26(39-12)43-22-14(7-8-37-16(22)10-29)40-27-24(42-25(36)13-5-3-2-4-6-13)23(38-11-17(30)31)19(33)15(9-28)41-27/h2-6,12,14-16,18-24,26-29,32-35H,7-11H2,1H3,(H,30,31)/t12-,14+,15+,16+,18+,19-,20+,21-,22-,23-,24+,26-,27+/m0/s1
InChIKeyUVUFTCRIUWEERV-IDVFCXJASA-N
XLogP-2.86
TPSA240.36 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.59
LogP ≤ 5-2.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid with MolForge

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Related Compounds

[(2R,3R,4S,5S)-4-hydroxy-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 163104347
(2S)-2-[(2S,3S,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2R)-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 159149227
[4-[(2S)-3-cyclohexyl-1-ethoxy-1-oxopropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-3-yl] benzoate
CID 59757297
(2S)-2-[(2R,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3S,4R)-2-[(3,4-dimethoxyphenyl)carbamoyl]-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 10887457
[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
CID 11803367
(2S)-2-[5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[5-iodo-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxyoxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 152948601
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
(2S)-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(1R,2R,5R)-5-tert-butyl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
CID 67244888
[(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2S,3R,4S,5R,6R)-3-benzoyloxy-2-[(2R,3R,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 86597177
carbon dioxide;2-[4-[4-(2-cyclohexylethoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-ethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 123921095
[2-[5-(2-aminoethylcarbamoyl)-3-methyl-2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxycyclohexyl]oxy-4-[(2R)-1-cyclohexylpropan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 59757300
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid?
The IUPAC name of 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid (CID 11006628) is 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid?
The canonical SMILES for 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)OCC[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OCC(=O)O)[C@H]2OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid?
The InChIKey is UVUFTCRIUWEERV-IDVFCXJASA-N. The full InChI is InChI=1S/C27H38O16/c1-12-18(32)20(34)21(35)26(39-12)43-22-14(7-8-37-16(22)10-29)40-27-24(42-25(36)13-5-3-2-4-6-13)23(38-11-17(30)31)19(33)15(9-28)41-27/h2-6,12,14-16,18-24,26-29,32-35H,7-11H2,1H3,(H,30,31)/t12-,14+,15+,16+,18+,19-,20+,21-,22-,23-,24+,26-,27+/m0/s1.
What are the key properties of 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid?
2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid has a molecular weight of 618.59 g/mol, XLogP of -2.86, 11 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R)-2-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxyoxan-4-yl]oxyacetic acid is sourced from PubChem (CID 11006628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).