(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid

C26H34O6 — CID 139588866

IUPAC(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid
SMILESC=C1CC[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)[C@@H](OC)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H34O6/c1-18(2)14-17-21-26(4,32-21)24-19(3)15-16-20(25(24)30-5)31-23(29)13-11-9-7-6-8-10-12-22(27)28/h6-14,20-21,24-25H,3,15-17H2,1-2,4-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,21-,24+,25-,26+/m1/s1
InChIKeyOZEROECWNOAONO-JOOYSTLBSA-N
MW442.55 g/mol
LogP4.70
Rot. Bonds10

About (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid (PubChem CID 139588866) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid
PubChem CID139588866
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid
SMILESC=C1CC[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)[C@@H](OC)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C26H34O6/c1-18(2)14-17-21-26(4,32-21)24-19(3)15-16-20(25(24)30-5)31-23(29)13-11-9-7-6-8-10-12-22(27)28/h6-14,20-21,24-25H,3,15-17H2,1-2,4-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,21-,24+,25-,26+/m1/s1
InChIKeyOZEROECWNOAONO-JOOYSTLBSA-N
XLogP4.70
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid (CID 139588866) is (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid is C=C1CC[C@@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)[C@@H](OC)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid?
The InChIKey is OZEROECWNOAONO-JOOYSTLBSA-N. The full InChI is InChI=1S/C26H34O6/c1-18(2)14-17-21-26(4,32-21)24-19(3)15-16-20(25(24)30-5)31-23(29)13-11-9-7-6-8-10-12-22(27)28/h6-14,20-21,24-25H,3,15-17H2,1-2,4-5H3,(H,27,28)/b8-6+,9-7+,12-10+,13-11+/t20-,21-,24+,25-,26+/m1/s1.
What are the key properties of (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid has a molecular weight of 442.55 g/mol, XLogP of 4.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-10-[(1R,2S,3S)-2-methoxy-4-methylidene-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]cyclohexyl]oxy-10-oxodeca-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 139588866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).