[(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

C27H36O6 — CID 157271319

IUPAC[(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
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(C)=O)CO2
InChIInChI=1S/C27H36O6/c1-19(2)14-15-22-26(4,33-22)25-24(30-5)21(16-17-27(25)18-31-27)32-23(29)13-11-9-7-6-8-10-12-20(3)28/h6-14,21-22,24-25H,15-18H2,1-5H3/b8-6+,9-7+,12-10+,13-11+/t21-,22-,24-,25?,26?,27-/m1/s1
InChIKeyAYOMXPNDJYSOEC-KTXLQMNISA-N
MW456.58 g/mol
LogP4.42
Rot. Bonds10

About [(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

[(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 (PubChem CID 157271319) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID157271319
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(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
SMILESCO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(C)=O)CO2
InChIInChI=1S/C27H36O6/c1-19(2)14-15-22-26(4,33-22)25-24(30-5)21(16-17-27(25)18-31-27)32-23(29)13-11-9-7-6-8-10-12-20(3)28/h6-14,21-22,24-25H,15-18H2,1-5H3/b8-6+,9-7+,12-10+,13-11+/t21-,22-,24-,25?,26?,27-/m1/s1
InChIKeyAYOMXPNDJYSOEC-KTXLQMNISA-N
XLogP4.42
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
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 [(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 with MolForge

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Launch Full Analysis

Related Compounds

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
(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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(3-methyloxiran-2-yl)prop-2-enoate
CID 162815984
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-acetyloxybut-2-enoate
CID 173345519
[(3R,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] 2,2-dimethylpropanoate
CID 58630479
(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-6-prop-1-en-2-yloxy-1-oxaspiro[2.5]octane
CID 143815019
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
10-O-[(3R,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 decanedioate
CID 88931311
acetyl chloride;(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-ol;[(3R,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] acetate
CID 158266454
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-oxopropylamino)acetate
CID 23547015

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@H]1C(C2(C)O[C@@H]2CC=C(C)C)[C@@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(C)=O)CO2.
What is the InChIKey of [(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?
The InChIKey is AYOMXPNDJYSOEC-KTXLQMNISA-N. The full InChI is InChI=1S/C27H36O6/c1-19(2)14-15-22-26(4,33-22)25-24(30-5)21(16-17-27(25)18-31-27)32-23(29)13-11-9-7-6-8-10-12-20(3)28/h6-14,21-22,24-25H,15-18H2,1-5H3/b8-6+,9-7+,12-10+,13-11+/t21-,22-,24-,25?,26?,27-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 456.58 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 157271319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).