[(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate

C37H50O6 — CID 10438397

IUPAC[(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate
SMILESCCC(C(=O)O[C@H](C/C=C(\CC/C=C(\C)CCC1=C(C)CCCC1(C)C)COC(C)=O)C1=CC(=O)OC1)c1ccccc1
InChIInChI=1S/C37H50O6/c1-7-32(30-16-9-8-10-17-30)36(40)43-34(31-23-35(39)42-25-31)21-19-29(24-41-28(4)38)15-11-13-26(2)18-20-33-27(3)14-12-22-37(33,5)6/h8-10,13,16-17,19,23,32,34H,7,11-12,14-15,18,20-22,24-25H2,1-6H3/b26-13+,29-19+/t32?,34-/m1/s1
InChIKeyPYZYLBJGSZYNKF-NAJWBIJJSA-N
MW590.80 g/mol
LogP8.49
Rot. Bonds15

About [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate

[(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate (PubChem CID 10438397) has the molecular formula C37H50O6 and a molecular weight of 590.80 g/mol. Its IUPAC name is [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate.

Molecular Properties

Compound Name[(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate
PubChem CID10438397
Molecular FormulaC37H50O6
Molecular Weight590.80 g/mol
Exact Mass590.36
IUPAC Name[(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate
SMILESCCC(C(=O)O[C@H](C/C=C(\CC/C=C(\C)CCC1=C(C)CCCC1(C)C)COC(C)=O)C1=CC(=O)OC1)c1ccccc1
InChIInChI=1S/C37H50O6/c1-7-32(30-16-9-8-10-17-30)36(40)43-34(31-23-35(39)42-25-31)21-19-29(24-41-28(4)38)15-11-13-26(2)18-20-33-27(3)14-12-22-37(33,5)6/h8-10,13,16-17,19,23,32,34H,7,11-12,14-15,18,20-22,24-25H2,1-6H3/b26-13+,29-19+/t32?,34-/m1/s1
InChIKeyPYZYLBJGSZYNKF-NAJWBIJJSA-N
XLogP8.49
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.80
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate?
The IUPAC name of [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate (CID 10438397) is [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate.
What is the SMILES notation for [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate?
The canonical SMILES for [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate is CCC(C(=O)O[C@H](C/C=C(\CC/C=C(\C)CCC1=C(C)CCCC1(C)C)COC(C)=O)C1=CC(=O)OC1)c1ccccc1.
What is the InChIKey of [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate?
The InChIKey is PYZYLBJGSZYNKF-NAJWBIJJSA-N. The full InChI is InChI=1S/C37H50O6/c1-7-32(30-16-9-8-10-17-30)36(40)43-34(31-23-35(39)42-25-31)21-19-29(24-41-28(4)38)15-11-13-26(2)18-20-33-27(3)14-12-22-37(33,5)6/h8-10,13,16-17,19,23,32,34H,7,11-12,14-15,18,20-22,24-25H2,1-6H3/b26-13+,29-19+/t32?,34-/m1/s1.
What are the key properties of [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate?
[(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate has a molecular weight of 590.80 g/mol, XLogP of 8.49, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,7E)-4-(acetyloxymethyl)-8-methyl-1-(5-oxo-2H-furan-3-yl)-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl] 2-phenylbutanoate is sourced from PubChem (CID 10438397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).