(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

C9H12O3 — CID 54251539

IUPAC(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESCC1CCC[C@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3/t5?,6-,7-/m1/s1
InChIKeyQXBYUPMEYVDXIQ-JXBXZBNISA-N
MW168.19 g/mol
LogP1.12
Rot. Bonds

About (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione

(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (PubChem CID 54251539) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
PubChem CID54251539
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
SMILESCC1CCC[C@H]2C(=O)OC(=O)[C@H]12
InChIInChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3/t5?,6-,7-/m1/s1
InChIKeyQXBYUPMEYVDXIQ-JXBXZBNISA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The IUPAC name of (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione (CID 54251539) is (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione.
What is the SMILES notation for (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The canonical SMILES for (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is CC1CCC[C@H]2C(=O)OC(=O)[C@H]12.
What is the InChIKey of (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
The InChIKey is QXBYUPMEYVDXIQ-JXBXZBNISA-N. The full InChI is InChI=1S/C9H12O3/c1-5-3-2-4-6-7(5)9(11)12-8(6)10/h5-7H,2-4H2,1H3/t5?,6-,7-/m1/s1.
What are the key properties of (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione?
(3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione has a molecular weight of 168.19 g/mol, XLogP of 1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione is sourced from PubChem (CID 54251539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).