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

C34H60O10 — CID 3036964

IUPAC2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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](O)CC)C[C@H]2C)C[C@@H]1C
InChIInChI=1S/C34H60O10/c1-11-24(29(38)22(8)28(37)23(9)30-19(5)14-18(4)25(41-30)15-27(36)43-40)31-20(6)16-32(10,42-31)34(39)21(7)17-33(13-3,44-34)26(35)12-2/h18-26,28,30-31,35,37,39-40H,11-17H2,1-10H3/t18-,19+,20+,21-,22+,23?,24+,25+,26+,28-,30+,31?,32+,33-,34-/m1/s1
InChIKeyQYWGMFHIXAJJEG-KAENHNMNSA-N
MW628.84 g/mol
LogP4.90
Rot. Bonds13

About 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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 3036964) has the molecular formula C34H60O10 and a molecular weight of 628.84 g/mol. Its IUPAC name is 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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 CID3036964
Molecular FormulaC34H60O10
Molecular Weight628.84 g/mol
Exact Mass628.42
IUPAC Name2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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](O)CC)C[C@H]2C)C[C@@H]1C
InChIInChI=1S/C34H60O10/c1-11-24(29(38)22(8)28(37)23(9)30-19(5)14-18(4)25(41-30)15-27(36)43-40)31-20(6)16-32(10,42-31)34(39)21(7)17-33(13-3,44-34)26(35)12-2/h18-26,28,30-31,35,37,39-40H,11-17H2,1-10H3/t18-,19+,20+,21-,22+,23?,24+,25+,26+,28-,30+,31?,32+,33-,34-/m1/s1
InChIKeyQYWGMFHIXAJJEG-KAENHNMNSA-N
XLogP4.90
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.84
LogP ≤ 54.90
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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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 3036964) is 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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](O)CC)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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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 QYWGMFHIXAJJEG-KAENHNMNSA-N. The full InChI is InChI=1S/C34H60O10/c1-11-24(29(38)22(8)28(37)23(9)30-19(5)14-18(4)25(41-30)15-27(36)43-40)31-20(6)16-32(10,42-31)34(39)21(7)17-33(13-3,44-34)26(35)12-2/h18-26,28,30-31,35,37,39-40H,11-17H2,1-10H3/t18-,19+,20+,21-,22+,23?,24+,25+,26+,28-,30+,31?,32+,33-,34-/m1/s1.
What are the key properties of 2-[(2S,3R,5S,6S)-6-[(3S,4S,6R)-6-[(3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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 628.84 g/mol, XLogP of 4.90, 13 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,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxypropyl]-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 3036964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).