2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid

C24H40O5 — CID 75244718

IUPAC2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
SMILESCC(=CCCC1(C)CCC(C(C)C(=O)O)OO1)CCC12OC1(C)CCCC2(C)C
InChIInChI=1S/C24H40O5/c1-17(10-16-24-21(3,4)12-8-14-23(24,6)28-24)9-7-13-22(5)15-11-19(27-29-22)18(2)20(25)26/h9,18-19H,7-8,10-16H2,1-6H3,(H,25,26)
InChIKeyZJDQUUJWNSJRQH-UHFFFAOYSA-N
MW408.58 g/mol
LogP5.82
Rot. Bonds8

About 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid

2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid (PubChem CID 75244718) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
PubChem CID75244718
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Name2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
SMILESCC(=CCCC1(C)CCC(C(C)C(=O)O)OO1)CCC12OC1(C)CCCC2(C)C
InChIInChI=1S/C24H40O5/c1-17(10-16-24-21(3,4)12-8-14-23(24,6)28-24)9-7-13-22(5)15-11-19(27-29-22)18(2)20(25)26/h9,18-19H,7-8,10-16H2,1-6H3,(H,25,26)
InChIKeyZJDQUUJWNSJRQH-UHFFFAOYSA-N
XLogP5.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid with MolForge

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Related Compounds

methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate
CID 23425799
methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 11795647
methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 162879998
2-[6-[2-(4a-hydroxy-2,5,5,8a-tetramethyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-yl)ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 74052036
methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813842
benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813841
2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid
CID 100955415
2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 177438609
(2S)-2-[(3R,6R)-6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 23425803
(2R)-2-[6-[2-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
CID 171037896
(2S)-2-[(3R,6S)-6-[(3R)-3-hydroxy-4-methylidene-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-6-methyldioxan-3-yl]propanoic acid
CID 162935166
(2R)-2-[(3S,6S)-6-methyl-6-[2-(2,3,6-trimethyl-1-methylidene-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)ethyl]dioxan-3-yl]propanoic acid
CID 10668152

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The IUPAC name of 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid (CID 75244718) is 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid.
What is the SMILES notation for 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The canonical SMILES for 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid is CC(=CCCC1(C)CCC(C(C)C(=O)O)OO1)CCC12OC1(C)CCCC2(C)C.
What is the InChIKey of 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
The InChIKey is ZJDQUUJWNSJRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O5/c1-17(10-16-24-21(3,4)12-8-14-23(24,6)28-24)9-7-13-22(5)15-11-19(27-29-22)18(2)20(25)26/h9,18-19H,7-8,10-16H2,1-6H3,(H,25,26).
What are the key properties of 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid?
2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid has a molecular weight of 408.58 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid is sourced from PubChem (CID 75244718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).