(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

C26H36O7 — CID 143815012

IUPAC(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
SMILESCO[C@H]1C(C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2
InChIInChI=1S/C26H36O7/c1-19(2)15-17-31-25(3,4)24-23(30-5)20(14-16-26(24)18-32-26)33-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-13,15,20,23-24H,14,16-18H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,23-,24?,26+/m1/s1
InChIKeyHPDGTGBSJKNRCE-SGSLPPOPSA-N
MW460.57 g/mol
LogP4.16
Rot. Bonds11

About (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid (PubChem CID 143815012) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
PubChem CID143815012
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
SMILESCO[C@H]1C(C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2
InChIInChI=1S/C26H36O7/c1-19(2)15-17-31-25(3,4)24-23(30-5)20(14-16-26(24)18-32-26)33-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-13,15,20,23-24H,14,16-18H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,23-,24?,26+/m1/s1
InChIKeyHPDGTGBSJKNRCE-SGSLPPOPSA-N
XLogP4.16
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid with MolForge

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Related Compounds

(2E,4E,6E,8E)-10-[[(3R,4R,5R,6S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 98126253
(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 143815034
tert-butyl N-[4-[[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]phenyl]carbamate
CID 137481964
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
CID 126591767
10-O-[(3S,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 1-O-methyl (2E,4E,6E,8Z)-deca-2,4,6,8-tetraenedioate
CID 101079115
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[2-(dimethylamino)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 143614345
[(3S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (2E,4E,6E,8E)-10-oxoundeca-2,4,6,8-tetraenoate
CID 157271319
[(3R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[6-[[2-(fluorooxyamino)acetyl]amino]hexyl]carbamate
CID 130226499
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] (3R)-3-(2-morpholin-4-ylethyl)pyrrolidine-1-carboxylate
CID 146543944
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(pyridin-2-ylmethyl)azetidine-1-carboxylate
CID 146543952
[(3R,4R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]azetidine-1-carboxylate
CID 146543947
[(2R)-2-[[5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate
CID 146266272

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid (CID 143815012) is (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid is CO[C@H]1C(C(C)(C)OCC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2.
What is the InChIKey of (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
The InChIKey is HPDGTGBSJKNRCE-SGSLPPOPSA-N. The full InChI is InChI=1S/C26H36O7/c1-19(2)15-17-31-25(3,4)24-23(30-5)20(14-16-26(24)18-32-26)33-22(29)13-11-9-7-6-8-10-12-21(27)28/h6-13,15,20,23-24H,14,16-18H2,1-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,23-,24?,26+/m1/s1.
What are the key properties of (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid has a molecular weight of 460.57 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-10-[[(3R,5S,6R)-5-methoxy-4-[2-(3-methylbut-2-enoxy)propan-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 143815012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).