[(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate

C26H42O10 — CID 162846638

IUPAC[(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@](C)(CCCC(C)(C)OO)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O
InChIInChI=1S/C26H42O10/c1-9-16(4)22(29)33-20-18(15-27)32-24(19(28)21(20)34-23(30)17(5)10-2)35-26(8,11-3)14-12-13-25(6,7)36-31/h9-11,18-21,24,27-28,31H,3,12-15H2,1-2,4-8H3/b16-9-,17-10-/t18-,19-,20-,21-,24+,26-/m1/s1
InChIKeyQEWXBJHBASWWKI-WWCLKHKGSA-N
MW514.61 g/mol
LogP3.22
Rot. Bonds13

About [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate

[(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162846638) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID162846638
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Name[(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC=C[C@](C)(CCCC(C)(C)OO)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O
InChIInChI=1S/C26H42O10/c1-9-16(4)22(29)33-20-18(15-27)32-24(19(28)21(20)34-23(30)17(5)10-2)35-26(8,11-3)14-12-13-25(6,7)36-31/h9-11,18-21,24,27-28,31H,3,12-15H2,1-2,4-8H3/b16-9-,17-10-/t18-,19-,20-,21-,24+,26-/m1/s1
InChIKeyQEWXBJHBASWWKI-WWCLKHKGSA-N
XLogP3.22
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

(5Z,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,5,11-trien-4-one
CID 164618902
[6-[3,4-dihydroxy-5-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-3-[3-hydroxy-6-(hydroxymethyl)-4,5-bis(2-methylbut-2-enoyloxy)oxan-2-yl]oxyoxan-2-yl]methyl 2-methylbut-2-enoate
CID 156602822
[(2S,3R,4R,5S,6S)-5-[(2R,3S,4S,5S,6S)-4-acetyloxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6S)-3-hydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxy-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-[[(E)-2-methylbut-2-enoyl]oxymethyl]oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl (E)-2-methylbut-2-enoate
CID 71473521
[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991355
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-methylpropanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 162991356
(6E,10S)-2,6,10-trimethyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,6,11-trien-4-one
CID 164620829
[6-(4-ethyl-4-methyl-2-oxooxolan-3-yl)oxy-5-hydroxy-2-(hydroxymethyl)-4-(2-methylbut-2-enoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163047498
[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 167996507
[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(2-methylprop-2-enoyloxy)oxan-3-yl]oxy-5-(2-methylprop-2-enoyloxy)oxan-4-yl] 2-methylprop-2-enoate
CID 67425950
[4,5-dihydroxy-6-(hydroxymethyl)-2-(3-methylbutanoyloxy)oxan-3-yl] 2-methylbut-2-enoate
CID 163052462
(2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162894504
(2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
CID 137465255

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate (CID 162846638) is [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate is C=C[C@](C)(CCCC(C)(C)OO)O[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(=O)/C(C)=C\C)[C@H]1O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is QEWXBJHBASWWKI-WWCLKHKGSA-N. The full InChI is InChI=1S/C26H42O10/c1-9-16(4)22(29)33-20-18(15-27)32-24(19(28)21(20)34-23(30)17(5)10-2)35-26(8,11-3)14-12-13-25(6,7)36-31/h9-11,18-21,24,27-28,31H,3,12-15H2,1-2,4-8H3/b16-9-,17-10-/t18-,19-,20-,21-,24+,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate?
[(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 514.61 g/mol, XLogP of 3.22, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-6-[(3S)-7-hydroperoxy-3,7-dimethyloct-1-en-3-yl]oxy-5-hydroxy-2-(hydroxymethyl)-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162846638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).