6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione

C15H18O3 — CID 5215647

IUPAC6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)OC2C1CCC(C)C1=CCC(=O)C12C
InChIInChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8,10,13H,2,4-5,7H2,1,3H3
InChIKeyALDYHLYMNPPSIB-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds

About 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione

6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione (PubChem CID 5215647) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione.

Molecular Properties

Compound Name6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
PubChem CID5215647
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione
SMILESC=C1C(=O)OC2C1CCC(C)C1=CCC(=O)C12C
InChIInChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8,10,13H,2,4-5,7H2,1,3H3
InChIKeyALDYHLYMNPPSIB-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
The IUPAC name of 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione (CID 5215647) is 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione.
What is the SMILES notation for 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
The canonical SMILES for 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione is C=C1C(=O)OC2C1CCC(C)C1=CCC(=O)C12C.
What is the InChIKey of 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
The InChIKey is ALDYHLYMNPPSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-5-10-9(2)14(17)18-13(10)15(3)11(8)6-7-12(15)16/h6,8,10,13H,2,4-5,7H2,1,3H3.
What are the key properties of 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione?
6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione has a molecular weight of 246.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9a-dimethyl-3-methylidene-3a,4,5,6,8,9b-hexahydroazuleno[8,7-b]furan-2,9-dione is sourced from PubChem (CID 5215647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).