(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one

C17H26O2 — CID 15240825

IUPAC(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C17H26O2/c1-12(2)7-5-8-13(3)9-6-10-17(4)14-11-19-16(18)15(14)17/h7,9,14-15H,5-6,8,10-11H2,1-4H3/b13-9+/t14-,15-,17-/m1/s1
InChIKeyXYKJDLVRFKVNJG-PBHCGUEMSA-N
MW262.39 g/mol
LogP4.27
Rot. Bonds6

About (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one

(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 15240825) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID15240825
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)=CCC/C(C)=C/CC[C@]1(C)[C@@H]2COC(=O)[C@@H]21
InChIInChI=1S/C17H26O2/c1-12(2)7-5-8-13(3)9-6-10-17(4)14-11-19-16(18)15(14)17/h7,9,14-15H,5-6,8,10-11H2,1-4H3/b13-9+/t14-,15-,17-/m1/s1
InChIKeyXYKJDLVRFKVNJG-PBHCGUEMSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-(4,8-dimethylnona-3,7-dienyl)-4-hydroxyoxolan-2-one
CID 71412265
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345
(1S,5R)-6-methyl-6-(4-methylpent-3-enyl)-3-oxabicyclo[3.1.0]hexane
CID 101410501
(4R,5R)-3-acetyl-4,5-dimethyl-4-(4-methylpent-3-enyl)oxolan-2-one
CID 10879182
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
2,5,5-trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-1,3-dioxane
CID 123618737
2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(1R,5S,9S)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-2,7-dioxatricyclo[7.3.0.01,5]dodecan-6-one
CID 10426900
(3R,4S,5R)-3-(2,4-dihydroxybenzoyl)-5-(4,8-dimethylnona-3,7-dienyl)-4,5-dimethyloxolan-2-one
CID 162990352
4-hydroxy-3,5-dimethyl-5-[(1E,3E,7E,11E)-4,8,12,16-tetramethylheptadeca-1,3,7,11,15-pentaenyl]thiophen-2-one
CID 136814234
2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-1,3-dioxole
CID 141403807

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one (CID 15240825) is (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one is CC(C)=CCC/C(C)=C/CC[C@]1(C)[C@@H]2COC(=O)[C@@H]21.
What is the InChIKey of (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is XYKJDLVRFKVNJG-PBHCGUEMSA-N. The full InChI is InChI=1S/C17H26O2/c1-12(2)7-5-8-13(3)9-6-10-17(4)14-11-19-16(18)15(14)17/h7,9,14-15H,5-6,8,10-11H2,1-4H3/b13-9+/t14-,15-,17-/m1/s1.
What are the key properties of (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one?
(1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 262.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyl-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 15240825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).