(5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate

C17H22O4 — CID 615425

IUPAC(5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate
SMILESC=C1C(=O)OC2CC(C)=C3CCC(C)(OC(C)=O)C3CC12
InChIInChI=1S/C17H22O4/c1-9-7-15-13(10(2)16(19)20-15)8-14-12(9)5-6-17(14,4)21-11(3)18/h13-15H,2,5-8H2,1,3-4H3
InChIKeyZEINZRBCJRVISK-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.93
Rot. Bonds1

About (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate

(5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate (PubChem CID 615425) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate.

Molecular Properties

Compound Name(5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate
PubChem CID615425
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate
SMILESC=C1C(=O)OC2CC(C)=C3CCC(C)(OC(C)=O)C3CC12
InChIInChI=1S/C17H22O4/c1-9-7-15-13(10(2)16(19)20-15)8-14-12(9)5-6-17(14,4)21-11(3)18/h13-15H,2,5-8H2,1,3-4H3
InChIKeyZEINZRBCJRVISK-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate?
The IUPAC name of (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate (CID 615425) is (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate.
What is the SMILES notation for (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate?
The canonical SMILES for (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate is C=C1C(=O)OC2CC(C)=C3CCC(C)(OC(C)=O)C3CC12.
What is the InChIKey of (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate?
The InChIKey is ZEINZRBCJRVISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-9-7-15-13(10(2)16(19)20-15)8-14-12(9)5-6-17(14,4)21-11(3)18/h13-15H,2,5-8H2,1,3-4H3.
What are the key properties of (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate?
(5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate has a molecular weight of 290.36 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dimethyl-1-methylidene-2-oxo-4,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-8-yl) acetate is sourced from PubChem (CID 615425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).