(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one

C11H14O2 — CID 11062957

IUPAC(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one
SMILESCC1(C)CC=C[C@@]2(C)OC(=O)C=C12
InChIInChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3/t11-/m1/s1
InChIKeyVGQSMHFBCKKQHB-LLVKDONJSA-N
MW178.23 g/mol
LogP2.21
Rot. Bonds

About (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one

(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one (PubChem CID 11062957) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one.

Molecular Properties

Compound Name(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one
PubChem CID11062957
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one
SMILESCC1(C)CC=C[C@@]2(C)OC(=O)C=C12
InChIInChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3/t11-/m1/s1
InChIKeyVGQSMHFBCKKQHB-LLVKDONJSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one?
The IUPAC name of (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one (CID 11062957) is (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one.
What is the SMILES notation for (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one?
The canonical SMILES for (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one is CC1(C)CC=C[C@@]2(C)OC(=O)C=C12.
What is the InChIKey of (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one?
The InChIKey is VGQSMHFBCKKQHB-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h4,6-7H,5H2,1-3H3/t11-/m1/s1.
What are the key properties of (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one?
(7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-4,4,7a-trimethyl-5H-1-benzofuran-2-one is sourced from PubChem (CID 11062957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).