2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid

C33H58O10 — CID 3037928

IUPAC2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)C(C)[C@H]1O[C@@H](CC(=O)OO)[C@H](C)C[C@@H]1C)C1O[C@](C)([C@]2(O)O[C@](CC)([C@H](C)O)C[C@H]2C)C[C@@H]1C
InChIInChI=1S/C33H58O10/c1-11-24(30-19(5)15-31(10,41-30)33(38)20(6)16-32(12-2,43-33)23(9)34)28(37)21(7)27(36)22(8)29-18(4)13-17(3)25(40-29)14-26(35)42-39/h17-25,27,29-30,34,36,38-39H,11-16H2,1-10H3/t17-,18+,19+,20-,21+,22?,23+,24+,25+,27-,29+,30?,31+,32+,33-/m1/s1
InChIKeyTUKSVVJYALUTJH-PEKBWRIRSA-N
MW614.82 g/mol
LogP4.51
Rot. Bonds12

About 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid

2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid (PubChem CID 3037928) has the molecular formula C33H58O10 and a molecular weight of 614.82 g/mol. Its IUPAC name is 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid.

Molecular Properties

Compound Name2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid
PubChem CID3037928
Molecular FormulaC33H58O10
Molecular Weight614.82 g/mol
Exact Mass614.40
IUPAC Name2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid
SMILESCC[C@@H](C(=O)[C@@H](C)[C@@H](O)C(C)[C@H]1O[C@@H](CC(=O)OO)[C@H](C)C[C@@H]1C)C1O[C@](C)([C@]2(O)O[C@](CC)([C@H](C)O)C[C@H]2C)C[C@@H]1C
InChIInChI=1S/C33H58O10/c1-11-24(30-19(5)15-31(10,41-30)33(38)20(6)16-32(12-2,43-33)23(9)34)28(37)21(7)27(36)22(8)29-18(4)13-17(3)25(40-29)14-26(35)42-39/h17-25,27,29-30,34,36,38-39H,11-16H2,1-10H3/t17-,18+,19+,20-,21+,22?,23+,24+,25+,27-,29+,30?,31+,32+,33-/m1/s1
InChIKeyTUKSVVJYALUTJH-PEKBWRIRSA-N
XLogP4.51
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.82
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid?
The IUPAC name of 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid (CID 3037928) is 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid.
What is the SMILES notation for 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid?
The canonical SMILES for 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid is CC[C@@H](C(=O)[C@@H](C)[C@@H](O)C(C)[C@H]1O[C@@H](CC(=O)OO)[C@H](C)C[C@@H]1C)C1O[C@](C)([C@]2(O)O[C@](CC)([C@H](C)O)C[C@H]2C)C[C@@H]1C.
What is the InChIKey of 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid?
The InChIKey is TUKSVVJYALUTJH-PEKBWRIRSA-N. The full InChI is InChI=1S/C33H58O10/c1-11-24(30-19(5)15-31(10,41-30)33(38)20(6)16-32(12-2,43-33)23(9)34)28(37)21(7)27(36)22(8)29-18(4)13-17(3)25(40-29)14-26(35)42-39/h17-25,27,29-30,34,36,38-39H,11-16H2,1-10H3/t17-,18+,19+,20-,21+,22?,23+,24+,25+,27-,29+,30?,31+,32+,33-/m1/s1.
What are the key properties of 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid?
2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid has a molecular weight of 614.82 g/mol, XLogP of 4.51, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5S)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxyethyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-3,5-dimethyloxan-2-yl]ethaneperoxoic acid is sourced from PubChem (CID 3037928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).