(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one

C37H48O6 — CID 134752613

IUPAC(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one
SMILESCC1=C(C#C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)C(=O)O2)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37-/m1/s1
InChIKeyNKLWCOIOKXMOKC-OCOPTUJHSA-N
MW588.79 g/mol
LogP6.08
Rot. Bonds6

About (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one

(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one (PubChem CID 134752613) has the molecular formula C37H48O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one.

Molecular Properties

Compound Name(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one
PubChem CID134752613
Molecular FormulaC37H48O6
Molecular Weight588.79 g/mol
Exact Mass588.35
IUPAC Name(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one
SMILESCC1=C(C#C/C(C)=C/C=C/C=C/C=C(C)/C=C2/C=C(/C=C/[C@@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)C(=O)O2)C(C)(C)C[C@H](O)C1
InChIInChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37-/m1/s1
InChIKeyNKLWCOIOKXMOKC-OCOPTUJHSA-N
XLogP6.08
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one?
The IUPAC name of (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one (CID 134752613) is (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one.
What is the SMILES notation for (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one?
The canonical SMILES for (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]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/[C@@]3(O)C(C)(C)C[C@H](O)C[C@@]3(C)O)C(=O)O2)C(C)(C)C[C@H](O)C1.
What is the InChIKey of (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one?
The InChIKey is NKLWCOIOKXMOKC-OCOPTUJHSA-N. The full InChI is InChI=1S/C37H48O6/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)43-31)17-18-37(42)35(6,7)23-30(39)24-36(37,8)41/h9-14,17-19,21,29-30,38-39,41-42H,20,22-24H2,1-8H3/b11-9+,12-10+,18-17+,25-13+,26-14+,31-19-/t29-,30+,36-,37-/m1/s1.
What are the key properties of (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one?
(5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one has a molecular weight of 588.79 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2E,4E,6E,8E)-11-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,9-dimethylundeca-2,4,6,8-tetraen-10-ynylidene]-3-[(E)-2-[(1R,2R,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]ethenyl]furan-2-one is sourced from PubChem (CID 134752613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).