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

C37H46O5 — CID 131751849

IUPAC(5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one
SMILESCC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(C)CC(O)C1
InChIInChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-
InChIKeyJPHOIGCQEIPBBI-IEMCOIITSA-N
MW570.77 g/mol
LogP7.12
Rot. Bonds6

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

(5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one (PubChem CID 131751849) has the molecular formula C37H46O5 and a molecular weight of 570.77 g/mol. Its IUPAC name is (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one.

Molecular Properties

Compound Name(5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one
PubChem CID131751849
Molecular FormulaC37H46O5
Molecular Weight570.77 g/mol
Exact Mass570.33
IUPAC Name(5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one
SMILESCC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(C)CC(O)C1
InChIInChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-
InChIKeyJPHOIGCQEIPBBI-IEMCOIITSA-N
XLogP7.12
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?
The IUPAC name of (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one (CID 131751849) is (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one.
What is the SMILES notation for (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?
The canonical SMILES for (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one is CC1=C(C#C/C(C)=C/C=C/C=C\C=C(C)\C=C2\C=C(/C=C/C34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(C)CC(O)C1.
What is the InChIKey of (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?
The InChIKey is JPHOIGCQEIPBBI-IEMCOIITSA-N. The full InChI is InChI=1S/C37H46O5/c1-25(15-16-32-27(3)20-29(38)22-34(32,4)5)13-11-9-10-12-14-26(2)19-31-21-28(33(40)41-31)17-18-37-35(6,7)23-30(39)24-36(37,8)42-37/h9-14,17-19,21,29-30,38-39H,20,22-24H2,1-8H3/b11-9+,12-10-,18-17+,25-13+,26-14+,31-19-.
What are the key properties of (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one?
(5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one has a molecular weight of 570.77 g/mol, XLogP of 7.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2E,4Z,6E,8E)-11-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one is sourced from PubChem (CID 131751849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).