4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

C11H18O2 — CID 536454

IUPAC4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1(C)CCCC2(C)OC(=O)CC12
InChIInChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3
InChIKeyIGSYVKHPYSDDQD-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.52
Rot. Bonds

About 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one

4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (PubChem CID 536454) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
PubChem CID536454
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one
SMILESCC1(C)CCCC2(C)OC(=O)CC12
InChIInChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3
InChIKeyIGSYVKHPYSDDQD-UHFFFAOYSA-N
XLogP2.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The IUPAC name of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one (CID 536454) is 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The canonical SMILES for 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is CC1(C)CCCC2(C)OC(=O)CC12.
What is the InChIKey of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
The InChIKey is IGSYVKHPYSDDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-10(2)5-4-6-11(3)8(10)7-9(12)13-11/h8H,4-7H2,1-3H3.
What are the key properties of 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one?
4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,7a-trimethyl-3a,5,6,7-tetrahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 536454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).