(3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

C15H18O4 — CID 122191595

IUPAC(3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@H]2C[C@](C)(/C=C/C(=O)CC)C(=O)C[C@@H]12
InChIInChI=1S/C15H18O4/c1-4-10(16)5-6-15(3)8-12-11(7-13(15)17)9(2)14(18)19-12/h5-6,11-12H,2,4,7-8H2,1,3H3/b6-5+/t11-,12-,15-/m0/s1
InChIKeyLKMWPBCGKFOMNX-AZTBIJSFSA-N
MW262.30 g/mol
LogP1.99
Rot. Bonds3

About (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

(3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 122191595) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
PubChem CID122191595
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@H]2C[C@](C)(/C=C/C(=O)CC)C(=O)C[C@@H]12
InChIInChI=1S/C15H18O4/c1-4-10(16)5-6-15(3)8-12-11(7-13(15)17)9(2)14(18)19-12/h5-6,11-12H,2,4,7-8H2,1,3H3/b6-5+/t11-,12-,15-/m0/s1
InChIKeyLKMWPBCGKFOMNX-AZTBIJSFSA-N
XLogP1.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (CID 122191595) is (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is C=C1C(=O)O[C@H]2C[C@](C)(/C=C/C(=O)CC)C(=O)C[C@@H]12.
What is the InChIKey of (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is LKMWPBCGKFOMNX-AZTBIJSFSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-10(16)5-6-15(3)8-12-11(7-13(15)17)9(2)14(18)19-12/h5-6,11-12H,2,4,7-8H2,1,3H3/b6-5+/t11-,12-,15-/m0/s1.
What are the key properties of (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
(3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 262.30 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-6-methyl-3-methylidene-6-[(E)-3-oxopent-1-enyl]-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 122191595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).