5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one

C38H48O5 — CID 172818272

IUPAC5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one
SMILESCC(=C/C=C/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)C=C1C=C(CC=CC23OC2(C)CC(O)CC3(C)C)C(=O)O1
InChIInChI=1S/C38H48O5/c1-26(17-18-33-28(3)21-30(39)23-35(33,4)5)14-11-9-10-12-15-27(2)20-32-22-29(34(41)42-32)16-13-19-38-36(6,7)24-31(40)25-37(38,8)43-38/h9-15,19-20,22,30-31,39-40H,16,21,23-25H2,1-8H3/b11-9+,12-10+,19-13?,26-14+,27-15?,32-20?
InChIKeyTWEBCXFXXTYSDY-SIZMBEAXSA-N
MW584.80 g/mol
LogP7.51
Rot. Bonds7

About 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one

5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one (PubChem CID 172818272) has the molecular formula C38H48O5 and a molecular weight of 584.80 g/mol. Its IUPAC name is 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one.

Molecular Properties

Compound Name5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one
PubChem CID172818272
Molecular FormulaC38H48O5
Molecular Weight584.80 g/mol
Exact Mass584.35
IUPAC Name5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one
SMILESCC(=C/C=C/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)C=C1C=C(CC=CC23OC2(C)CC(O)CC3(C)C)C(=O)O1
InChIInChI=1S/C38H48O5/c1-26(17-18-33-28(3)21-30(39)23-35(33,4)5)14-11-9-10-12-15-27(2)20-32-22-29(34(41)42-32)16-13-19-38-36(6,7)24-31(40)25-37(38,8)43-38/h9-15,19-20,22,30-31,39-40H,16,21,23-25H2,1-8H3/b11-9+,12-10+,19-13?,26-14+,27-15?,32-20?
InChIKeyTWEBCXFXXTYSDY-SIZMBEAXSA-N
XLogP7.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.80
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one?
The IUPAC name of 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one (CID 172818272) is 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one.
What is the SMILES notation for 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one?
The canonical SMILES for 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one is CC(=C/C=C/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C)C=C1C=C(CC=CC23OC2(C)CC(O)CC3(C)C)C(=O)O1.
What is the InChIKey of 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one?
The InChIKey is TWEBCXFXXTYSDY-SIZMBEAXSA-N. The full InChI is InChI=1S/C38H48O5/c1-26(17-18-33-28(3)21-30(39)23-35(33,4)5)14-11-9-10-12-15-27(2)20-32-22-29(34(41)42-32)16-13-19-38-36(6,7)24-31(40)25-37(38,8)43-38/h9-15,19-20,22,30-31,39-40H,16,21,23-25H2,1-8H3/b11-9+,12-10+,19-13?,26-14+,27-15?,32-20?.
What are the key properties of 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one?
5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one has a molecular weight of 584.80 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[3-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)prop-2-enyl]furan-2-one is sourced from PubChem (CID 172818272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).