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

C15H18O3 — CID 618813

IUPAC6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)OC2C1CC=C(C)C1CC(=O)C(C)C12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4,9-11,13-14H,2,5-6H2,1,3H3
InChIKeyVKILWIKFZQHLPU-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.28
Rot. Bonds

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

6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione (PubChem CID 618813) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
PubChem CID618813
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C(=O)OC2C1CC=C(C)C1CC(=O)C(C)C12
InChIInChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4,9-11,13-14H,2,5-6H2,1,3H3
InChIKeyVKILWIKFZQHLPU-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
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 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione (CID 618813) is 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione is C=C1C(=O)OC2C1CC=C(C)C1CC(=O)C(C)C12.
What is the InChIKey of 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is VKILWIKFZQHLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-4-5-10-8(2)15(17)18-14(10)13-9(3)12(16)6-11(7)13/h4,9-11,13-14H,2,5-6H2,1,3H3.
What are the key properties of 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione?
6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 246.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethyl-3-methylidene-4,6a,7,9,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 618813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).