(2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid

C22H22O6 — CID 44634669

IUPAC(2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid
SMILESCC1CCC/C=C2\C(=O)C=CC3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)C23
InChIInChI=1S/C22H22O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,9-14,18,20H,6-8H2,1H3,(H,24,25)/b3-2+,10-4+,11-5+,15-9+
InChIKeyYVGHORPQLXYUJK-NLDMYTRUSA-N
MW382.41 g/mol
LogP3.19
Rot. Bonds4

About (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid (PubChem CID 44634669) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid
PubChem CID44634669
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid
SMILESCC1CCC/C=C2\C(=O)C=CC3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)C23
InChIInChI=1S/C22H22O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,9-14,18,20H,6-8H2,1H3,(H,24,25)/b3-2+,10-4+,11-5+,15-9+
InChIKeyYVGHORPQLXYUJK-NLDMYTRUSA-N
XLogP3.19
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid (CID 44634669) is (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid is CC1CCC/C=C2\C(=O)C=CC3OC(/C=C/C=C/C=C/C(=O)O)=C(C(=O)O1)C23.
What is the InChIKey of (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid?
The InChIKey is YVGHORPQLXYUJK-NLDMYTRUSA-N. The full InChI is InChI=1S/C22H22O6/c1-14-8-6-7-9-15-16(23)12-13-18-20(15)21(22(26)27-14)17(28-18)10-4-2-3-5-11-19(24)25/h2-5,9-14,18,20H,6-8H2,1H3,(H,24,25)/b3-2+,10-4+,11-5+,15-9+.
What are the key properties of (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid has a molecular weight of 382.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-[(1Z)-6-methyl-8,15-dioxo-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-1,9,13-trien-10-yl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 44634669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).