[1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate

C17H24O5 — CID 536922

IUPAC[1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
SMILESCC(=O)CC(OC(C)=O)C1=C(C)CC2OC(=O)C(C)C2CC1
InChIInChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h11,14-16H,5-8H2,1-4H3
InChIKeyJSRPUBBXESPMBQ-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.58
Rot. Bonds4

About [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate

[1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate (PubChem CID 536922) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate.

Molecular Properties

Compound Name[1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
PubChem CID536922
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
SMILESCC(=O)CC(OC(C)=O)C1=C(C)CC2OC(=O)C(C)C2CC1
InChIInChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h11,14-16H,5-8H2,1-4H3
InChIKeyJSRPUBBXESPMBQ-UHFFFAOYSA-N
XLogP2.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate?
The IUPAC name of [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate (CID 536922) is [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate.
What is the SMILES notation for [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate?
The canonical SMILES for [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate is CC(=O)CC(OC(C)=O)C1=C(C)CC2OC(=O)C(C)C2CC1.
What is the InChIKey of [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate?
The InChIKey is JSRPUBBXESPMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h11,14-16H,5-8H2,1-4H3.
What are the key properties of [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate?
[1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate has a molecular weight of 308.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,7-dimethyl-2-oxo-3,3a,4,5,8,8a-hexahydrocyclohepta[b]furan-6-yl)-3-oxobutyl] acetate is sourced from PubChem (CID 536922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).