(2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one

C25H36O4 — CID 11069413

IUPAC(2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one
SMILESCC1=C(CC/C(C)=C/CCC2=CC[C@H]([C@H]3COC(=O)C3)OC2=O)C(C)(C)CCC1
InChIInChI=1S/C25H36O4/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19-11-13-22(29-24(19)27)20-15-23(26)28-16-20/h7,11,20,22H,5-6,8-10,12-16H2,1-4H3/b17-7+/t20-,22-/m1/s1
InChIKeyRRCWZZNUUYHHOI-GOQBNCRASA-N
MW400.56 g/mol
LogP5.82
Rot. Bonds7

About (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one

(2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one (PubChem CID 11069413) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one
PubChem CID11069413
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name(2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one
SMILESCC1=C(CC/C(C)=C/CCC2=CC[C@H]([C@H]3COC(=O)C3)OC2=O)C(C)(C)CCC1
InChIInChI=1S/C25H36O4/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19-11-13-22(29-24(19)27)20-15-23(26)28-16-20/h7,11,20,22H,5-6,8-10,12-16H2,1-4H3/b17-7+/t20-,22-/m1/s1
InChIKeyRRCWZZNUUYHHOI-GOQBNCRASA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one (CID 11069413) is (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one is CC1=C(CC/C(C)=C/CCC2=CC[C@H]([C@H]3COC(=O)C3)OC2=O)C(C)(C)CCC1.
What is the InChIKey of (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one?
The InChIKey is RRCWZZNUUYHHOI-GOQBNCRASA-N. The full InChI is InChI=1S/C25H36O4/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19-11-13-22(29-24(19)27)20-15-23(26)28-16-20/h7,11,20,22H,5-6,8-10,12-16H2,1-4H3/b17-7+/t20-,22-/m1/s1.
What are the key properties of (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one?
(2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one has a molecular weight of 400.56 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]-2-[(3R)-5-oxooxolan-3-yl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 11069413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).