(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one

C33H46O3 — CID 131752545

IUPAC(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one
SMILESCC(=O)CC(O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+
InChIKeyIMAVGDVEEYAALY-MGHOLWCTSA-N
MW490.73 g/mol
LogP7.83
Rot. Bonds11

About (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one

(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one (PubChem CID 131752545) has the molecular formula C33H46O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one.

Molecular Properties

Compound Name(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one
PubChem CID131752545
Molecular FormulaC33H46O3
Molecular Weight490.73 g/mol
Exact Mass490.34
IUPAC Name(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one
SMILESCC(=O)CC(O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C
InChIInChI=1S/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+
InChIKeyIMAVGDVEEYAALY-MGHOLWCTSA-N
XLogP7.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one?
The IUPAC name of (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one (CID 131752545) is (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one.
What is the SMILES notation for (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one?
The canonical SMILES for (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one is CC(=O)CC(O)/C(C)=C/C=C\C(C)=C\C=C\C=C(C)/C=C/C=C(C)\C=C\C1=C(C)CC(O)CC1(C)C.
What is the InChIKey of (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one?
The InChIKey is IMAVGDVEEYAALY-MGHOLWCTSA-N. The full InChI is InChI=1S/C33H46O3/c1-24(13-9-10-14-25(2)17-12-18-27(4)32(36)22-29(6)34)15-11-16-26(3)19-20-31-28(5)21-30(35)23-33(31,7)8/h9-20,30,32,35-36H,21-23H2,1-8H3/b10-9+,15-11+,17-12-,20-19+,24-13-,25-14+,26-16-,27-18+.
What are the key properties of (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one?
(5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one has a molecular weight of 490.73 g/mol, XLogP of 7.83, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z,9E,11E,13Z,15E,17Z,19E)-4-hydroxy-20-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-5,9,14,18-tetramethylicosa-5,7,9,11,13,15,17,19-octaen-2-one is sourced from PubChem (CID 131752545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).