(4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione

C27H44O6 — CID 121475533

IUPAC(4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione
SMILESCCC(OC)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)C(OC)C(O)/C(C)=C/C(C)C(=O)CO
InChIInChI=1S/C27H44O6/c1-9-24(32-7)19(3)14-12-10-11-13-18(2)15-21(5)25(30)27(33-8)26(31)22(6)16-20(4)23(29)17-28/h10-14,16,18,20-21,24,26-28,31H,9,15,17H2,1-8H3/b12-10+,13-11+,19-14+,22-16+
InChIKeyNMVJBBVREBTIFA-PREOOGABSA-N
MW464.64 g/mol
LogP4.22
Rot. Bonds16

About (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione

(4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione (PubChem CID 121475533) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione.

Molecular Properties

Compound Name(4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione
PubChem CID121475533
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name(4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione
SMILESCCC(OC)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)C(OC)C(O)/C(C)=C/C(C)C(=O)CO
InChIInChI=1S/C27H44O6/c1-9-24(32-7)19(3)14-12-10-11-13-18(2)15-21(5)25(30)27(33-8)26(31)22(6)16-20(4)23(29)17-28/h10-14,16,18,20-21,24,26-28,31H,9,15,17H2,1-8H3/b12-10+,13-11+,19-14+,22-16+
InChIKeyNMVJBBVREBTIFA-PREOOGABSA-N
XLogP4.22
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione?
The IUPAC name of (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione (CID 121475533) is (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione.
What is the SMILES notation for (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione?
The canonical SMILES for (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione is CCC(OC)/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)C(OC)C(O)/C(C)=C/C(C)C(=O)CO.
What is the InChIKey of (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione?
The InChIKey is NMVJBBVREBTIFA-PREOOGABSA-N. The full InChI is InChI=1S/C27H44O6/c1-9-24(32-7)19(3)14-12-10-11-13-18(2)15-21(5)25(30)27(33-8)26(31)22(6)16-20(4)23(29)17-28/h10-14,16,18,20-21,24,26-28,31H,9,15,17H2,1-8H3/b12-10+,13-11+,19-14+,22-16+.
What are the key properties of (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione?
(4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione has a molecular weight of 464.64 g/mol, XLogP of 4.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,12E,14E,16E)-1,6-dihydroxy-7,18-dimethoxy-3,5,9,11,17-pentamethylicosa-4,12,14,16-tetraene-2,8-dione is sourced from PubChem (CID 121475533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).