4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

C23H32O6 — CID 148906911

IUPAC4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCCCC1CC(CCC2(C)CCCC2C2CC3OC3OC2=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C23H32O6/c1-3-5-12-10-13(18-17(12)20(25)28-21(18)26)7-9-23(2)8-4-6-15(23)14-11-16-22(27-16)29-19(14)24/h12-18,22H,3-11H2,1-2H3
InChIKeyPHWHROSTUKLCBS-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.61
Rot. Bonds6

About 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione

4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (PubChem CID 148906911) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.

Molecular Properties

Compound Name4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
PubChem CID148906911
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
SMILESCCCC1CC(CCC2(C)CCCC2C2CC3OC3OC2=O)C2C(=O)OC(=O)C12
InChIInChI=1S/C23H32O6/c1-3-5-12-10-13(18-17(12)20(25)28-21(18)26)7-9-23(2)8-4-6-15(23)14-11-16-22(27-16)29-19(14)24/h12-18,22H,3-11H2,1-2H3
InChIKeyPHWHROSTUKLCBS-UHFFFAOYSA-N
XLogP3.61
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione with MolForge

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Related Compounds

(1R,1'R,2'R,4R,5S,5'S,6'S)-2',5'-dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
CID 15381655
2',5'-Dimethylspiro[2,6-dioxabicyclo[3.1.0]hexane-4,11'-8-oxatricyclo[4.3.2.01,5]undecane]-3,7'-dione
CID 162932785

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The IUPAC name of 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione (CID 148906911) is 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione.
What is the SMILES notation for 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The canonical SMILES for 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is CCCC1CC(CCC2(C)CCCC2C2CC3OC3OC2=O)C2C(=O)OC(=O)C12.
What is the InChIKey of 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
The InChIKey is PHWHROSTUKLCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-3-5-12-10-13(18-17(12)20(25)28-21(18)26)7-9-23(2)8-4-6-15(23)14-11-16-22(27-16)29-19(14)24/h12-18,22H,3-11H2,1-2H3.
What are the key properties of 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione?
4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione has a molecular weight of 404.50 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-methyl-2-(3-oxo-2,7-dioxabicyclo[4.1.0]heptan-4-yl)cyclopentyl]ethyl]-6-propyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione is sourced from PubChem (CID 148906911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).