(3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

C15H18O5 — CID 122191596

IUPAC(3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@H]2C[C@](C)(C(=O)CC(=O)CC)C(=O)C[C@@H]12
InChIInChI=1S/C15H18O5/c1-4-9(16)5-12(17)15(3)7-11-10(6-13(15)18)8(2)14(19)20-11/h10-11H,2,4-7H2,1,3H3/t10-,11-,15+/m0/s1
InChIKeyQIEUQKALAWSPLL-ZIBATOQPSA-N
MW278.30 g/mol
LogP1.39
Rot. Bonds4

About (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione

(3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (PubChem CID 122191596) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
PubChem CID122191596
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@H]2C[C@](C)(C(=O)CC(=O)CC)C(=O)C[C@@H]12
InChIInChI=1S/C15H18O5/c1-4-9(16)5-12(17)15(3)7-11-10(6-13(15)18)8(2)14(19)20-11/h10-11H,2,4-7H2,1,3H3/t10-,11-,15+/m0/s1
InChIKeyQIEUQKALAWSPLL-ZIBATOQPSA-N
XLogP1.39
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione (CID 122191596) is (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is C=C1C(=O)O[C@H]2C[C@](C)(C(=O)CC(=O)CC)C(=O)C[C@@H]12.
What is the InChIKey of (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
The InChIKey is QIEUQKALAWSPLL-ZIBATOQPSA-N. The full InChI is InChI=1S/C15H18O5/c1-4-9(16)5-12(17)15(3)7-11-10(6-13(15)18)8(2)14(19)20-11/h10-11H,2,4-7H2,1,3H3/t10-,11-,15+/m0/s1.
What are the key properties of (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione?
(3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione has a molecular weight of 278.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-6-methyl-3-methylidene-6-(3-oxopentanoyl)-3a,4,7,7a-tetrahydro-1-benzofuran-2,5-dione is sourced from PubChem (CID 122191596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).