[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate

C28H38O8 — CID 11755794

IUPAC[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)COC2=C(O)C(=O)OC2C(O)CO)C(C)(C)CCC1
InChIInChI=1S/C28H38O8/c1-18(11-12-21-20(3)10-7-14-28(21,4)5)8-6-9-19(2)13-15-34-23(31)17-35-26-24(32)27(33)36-25(26)22(30)16-29/h6,8-9,11-13,22,25,29-30,32H,7,10,14-17H2,1-5H3/b9-6+,12-11+,18-8+,19-13+
InChIKeyVJYZQEQXLDRKKX-IRHGQBOFSA-N
MW502.60 g/mol
LogP4.13
Rot. Bonds11

About [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate

[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate (PubChem CID 11755794) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate.

Molecular Properties

Compound Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate
PubChem CID11755794
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)COC2=C(O)C(=O)OC2C(O)CO)C(C)(C)CCC1
InChIInChI=1S/C28H38O8/c1-18(11-12-21-20(3)10-7-14-28(21,4)5)8-6-9-19(2)13-15-34-23(31)17-35-26-24(32)27(33)36-25(26)22(30)16-29/h6,8-9,11-13,22,25,29-30,32H,7,10,14-17H2,1-5H3/b9-6+,12-11+,18-8+,19-13+
InChIKeyVJYZQEQXLDRKKX-IRHGQBOFSA-N
XLogP4.13
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate?
The IUPAC name of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate (CID 11755794) is [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate.
What is the SMILES notation for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate?
The canonical SMILES for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/COC(=O)COC2=C(O)C(=O)OC2C(O)CO)C(C)(C)CCC1.
What is the InChIKey of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate?
The InChIKey is VJYZQEQXLDRKKX-IRHGQBOFSA-N. The full InChI is InChI=1S/C28H38O8/c1-18(11-12-21-20(3)10-7-14-28(21,4)5)8-6-9-19(2)13-15-34-23(31)17-35-26-24(32)27(33)36-25(26)22(30)16-29/h6,8-9,11-13,22,25,29-30,32H,7,10,14-17H2,1-5H3/b9-6+,12-11+,18-8+,19-13+.
What are the key properties of [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate?
[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate has a molecular weight of 502.60 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] 2-[[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]acetate is sourced from PubChem (CID 11755794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).