[(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

C28H31BrO4 — CID 11849286

IUPAC[(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(C#C/C(C)=C\C=C\C=C\C=C(C)\C=C2\C=C(Br)C(=O)O2)C(C)(C)C1
InChIInChI=1S/C28H31BrO4/c1-19(13-14-25-21(3)16-24(32-22(4)30)18-28(25,5)6)11-9-7-8-10-12-20(2)15-23-17-26(29)27(31)33-23/h7-12,15,17,24H,16,18H2,1-6H3/b9-7+,10-8+,19-11-,20-12+,23-15-/t24-/m1/s1
InChIKeyNHGZHRHPTUMINL-HOKWKEEPSA-N
MW511.46 g/mol
LogP6.78
Rot. Bonds5

About [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate

[(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (PubChem CID 11849286) has the molecular formula C28H31BrO4 and a molecular weight of 511.46 g/mol. Its IUPAC name is [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
PubChem CID11849286
Molecular FormulaC28H31BrO4
Molecular Weight511.46 g/mol
Exact Mass510.14
IUPAC Name[(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1CC(C)=C(C#C/C(C)=C\C=C\C=C\C=C(C)\C=C2\C=C(Br)C(=O)O2)C(C)(C)C1
InChIInChI=1S/C28H31BrO4/c1-19(13-14-25-21(3)16-24(32-22(4)30)18-28(25,5)6)11-9-7-8-10-12-20(2)15-23-17-26(29)27(31)33-23/h7-12,15,17,24H,16,18H2,1-6H3/b9-7+,10-8+,19-11-,20-12+,23-15-/t24-/m1/s1
InChIKeyNHGZHRHPTUMINL-HOKWKEEPSA-N
XLogP6.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(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
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
[(1R)-4-[18-[(2S,3R,5R)-2,3-dimethyl-5-(2-oxopropyl)oxolan-2-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 163087370
[2-[2-(4-acetyloxy-2,6,6-trimethylcyclohexen-1-yl)ethynyl]-18-[2-(hydroxymethyl)-1,2-dimethyl-4-oxocyclopentyl]-6,11,15-trimethyl-18-oxooctadeca-2,4,6,8,10,12,14,16-octaenyl] acetate
CID 162847927
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11Z)-11-[4-[(E)-2-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 11104139
1-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-methoxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,3,4-trimethylbenzene
CID 162933515
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
CID 101423920
[(1R)-4-(3-acetyloxybut-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
CID 22801677
[3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 6381892
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E)-11-[4-[(E)-2-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]ethenyl]-5-oxofuran-2-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 14213161
4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 172848870
(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-17-yn-2-one
CID 6473796

Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate (CID 11849286) is [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1CC(C)=C(C#C/C(C)=C\C=C\C=C\C=C(C)\C=C2\C=C(Br)C(=O)O2)C(C)(C)C1.
What is the InChIKey of [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
The InChIKey is NHGZHRHPTUMINL-HOKWKEEPSA-N. The full InChI is InChI=1S/C28H31BrO4/c1-19(13-14-25-21(3)16-24(32-22(4)30)18-28(25,5)6)11-9-7-8-10-12-20(2)15-23-17-26(29)27(31)33-23/h7-12,15,17,24H,16,18H2,1-6H3/b9-7+,10-8+,19-11-,20-12+,23-15-/t24-/m1/s1.
What are the key properties of [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate?
[(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate has a molecular weight of 511.46 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[(3Z,5E,7E,9E,11Z)-11-(4-bromo-5-oxofuran-2-ylidene)-3,10-dimethylundeca-3,5,7,9-tetraen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11849286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).