(3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

C10H14O2 — CID 101347440

IUPAC(3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCCC1=C[C@H]2COC[C@H]2CC1=O
InChIInChI=1S/C10H14O2/c1-2-7-3-8-5-12-6-9(8)4-10(7)11/h3,8-9H,2,4-6H2,1H3/t8-,9+/m0/s1
InChIKeyQGOCMBJYIFPETI-DTWKUNHWSA-N
MW166.22 g/mol
LogP1.56
Rot. Bonds1

About (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one

(3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (PubChem CID 101347440) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.

Molecular Properties

Compound Name(3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
PubChem CID101347440
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one
SMILESCCC1=C[C@H]2COC[C@H]2CC1=O
InChIInChI=1S/C10H14O2/c1-2-7-3-8-5-12-6-9(8)4-10(7)11/h3,8-9H,2,4-6H2,1H3/t8-,9+/m0/s1
InChIKeyQGOCMBJYIFPETI-DTWKUNHWSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The IUPAC name of (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one (CID 101347440) is (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one.
What is the SMILES notation for (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The canonical SMILES for (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is CCC1=C[C@H]2COC[C@H]2CC1=O.
What is the InChIKey of (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
The InChIKey is QGOCMBJYIFPETI-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-7-3-8-5-12-6-9(8)4-10(7)11/h3,8-9H,2,4-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one?
(3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one has a molecular weight of 166.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-ethyl-3,3a,4,7a-tetrahydro-1H-2-benzofuran-5-one is sourced from PubChem (CID 101347440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).