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

C10H12O3 — CID 122191599

IUPAC(3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C10H12O3/c1-5-3-9-7(4-8(5)11)6(2)10(12)13-9/h5,7,9H,2-4H2,1H3/t5-,7+,9+/m1/s1
InChIKeyDTUYMYHHAYAOEW-SHRPOTNHSA-N
MW180.20 g/mol
LogP1.08
Rot. Bonds

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

(3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione (PubChem CID 122191599) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione
PubChem CID122191599
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name(3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C10H12O3/c1-5-3-9-7(4-8(5)11)6(2)10(12)13-9/h5,7,9H,2-4H2,1H3/t5-,7+,9+/m1/s1
InChIKeyDTUYMYHHAYAOEW-SHRPOTNHSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
The IUPAC name of (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione (CID 122191599) is (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione.
What is the SMILES notation for (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
The canonical SMILES for (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione is C=C1C(=O)O[C@H]2C[C@@H](C)C(=O)C[C@@H]12.
What is the InChIKey of (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
The InChIKey is DTUYMYHHAYAOEW-SHRPOTNHSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-3-9-7(4-8(5)11)6(2)10(12)13-9/h5,7,9H,2-4H2,1H3/t5-,7+,9+/m1/s1.
What are the key properties of (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
(3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.08, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,7aS)-6-methyl-3-methylidene-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione is sourced from PubChem (CID 122191599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).