(3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

C₁₅H₁₈O₃ — CID 122182540

About (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

(3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (PubChem CID 122182540) has the molecular formula C₁₅H₁₈O₃ and a molecular weight of 246.31 g/mol. Its IUPAC name is (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
• PubChem CID: 122182540
• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.31 g/mol
• Exact Mass: 246.13
• IUPAC Name: (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
• SMILES: C=C1C(=O)O[C@H]2CC[C@H](C)C(/C=C/C(C)=O)=C[C@H]12
• InChI: InChI=1S/C15H18O3/c1-9-4-7-14-13(11(3)15(17)18-14)8-12(9)6-5-10(2)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3/b6-5+/t9-,13+,14-/m0/s1
• InChIKey: UXQSNQPHEOKTFP-MRGAMWLOSA-N
• XLogP: 2.59
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	246.31
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?

The IUPAC name of (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one (CID 122182540) is (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one.

What is the SMILES notation for (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?

The canonical SMILES for (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is C=C1C(=O)O[C@H]2CC[C@H](C)C(/C=C/C(C)=O)=C[C@H]12.

What is the InChIKey of (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?

The InChIKey is UXQSNQPHEOKTFP-MRGAMWLOSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-4-7-14-13(11(3)15(17)18-14)8-12(9)6-5-10(2)16/h5-6,8-9,13-14H,3-4,7H2,1-2H3/b6-5+/t9-,13+,14-/m0/s1.

What are the key properties of (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one?

(3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6S,8aS)-6-methyl-3-methylidene-5-[(E)-3-oxobut-1-enyl]-6,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one is sourced from PubChem (CID 122182540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122182540 — identifiers, structure, computed properties (public domain)

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