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

C10H16O2 — CID 139265861

IUPAC(3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC[C@@H]1C(=O)OC2CCCC[C@H]21
InChIInChI=1S/C10H16O2/c1-2-7-8-5-3-4-6-9(8)12-10(7)11/h7-9H,2-6H2,1H3/t7-,8-,9?/m0/s1
InChIKeyWUEULGLRESFOFL-JVIMKECRSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds1

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

(3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (PubChem CID 139265861) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
PubChem CID139265861
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
SMILESCC[C@@H]1C(=O)OC2CCCC[C@H]21
InChIInChI=1S/C10H16O2/c1-2-7-8-5-3-4-6-9(8)12-10(7)11/h7-9H,2-6H2,1H3/t7-,8-,9?/m0/s1
InChIKeyWUEULGLRESFOFL-JVIMKECRSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The IUPAC name of (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one (CID 139265861) is (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one.
What is the SMILES notation for (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The canonical SMILES for (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is CC[C@@H]1C(=O)OC2CCCC[C@H]21.
What is the InChIKey of (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
The InChIKey is WUEULGLRESFOFL-JVIMKECRSA-N. The full InChI is InChI=1S/C10H16O2/c1-2-7-8-5-3-4-6-9(8)12-10(7)11/h7-9H,2-6H2,1H3/t7-,8-,9?/m0/s1.
What are the key properties of (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one?
(3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one is sourced from PubChem (CID 139265861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).