(3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione

C15H14O4 — CID 134840418

IUPAC(3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione
SMILESC=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C15H14O4/c1-6-4-11(17)13-8(3)10(16)5-9-7(2)15(18)19-14(9)12(6)13/h4,9,12,14H,2,5H2,1,3H3/t9-,12+,14+/m0/s1
InChIKeyIVUKXKOGSTXZPY-MRCXROJRSA-N
MW258.27 g/mol
LogP1.52
Rot. Bonds

About (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione

(3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione (PubChem CID 134840418) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione.

Molecular Properties

Compound Name(3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione
PubChem CID134840418
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name(3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione
SMILESC=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C(=O)C[C@@H]12
InChIInChI=1S/C15H14O4/c1-6-4-11(17)13-8(3)10(16)5-9-7(2)15(18)19-14(9)12(6)13/h4,9,12,14H,2,5H2,1,3H3/t9-,12+,14+/m0/s1
InChIKeyIVUKXKOGSTXZPY-MRCXROJRSA-N
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione?
The IUPAC name of (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione (CID 134840418) is (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione.
What is the SMILES notation for (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione?
The canonical SMILES for (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione is C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C(=O)C[C@@H]12.
What is the InChIKey of (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione?
The InChIKey is IVUKXKOGSTXZPY-MRCXROJRSA-N. The full InChI is InChI=1S/C15H14O4/c1-6-4-11(17)13-8(3)10(16)5-9-7(2)15(18)19-14(9)12(6)13/h4,9,12,14H,2,5H2,1,3H3/t9-,12+,14+/m0/s1.
What are the key properties of (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione?
(3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione has a molecular weight of 258.27 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione is sourced from PubChem (CID 134840418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).