(3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C14H20O2 — CID 169408894

IUPAC(3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESO=C1C[C@]2(C3CCCCC3)CCC=C[C@@H]2O1
InChIInChI=1S/C14H20O2/c15-13-10-14(11-6-2-1-3-7-11)9-5-4-8-12(14)16-13/h4,8,11-12H,1-3,5-7,9-10H2/t12-,14-/m0/s1
InChIKeySKVXVSODOOUWLX-JSGCOSHPSA-N
MW220.31 g/mol
LogP3.22
Rot. Bonds1

About (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408894) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408894
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESO=C1C[C@]2(C3CCCCC3)CCC=C[C@@H]2O1
InChIInChI=1S/C14H20O2/c15-13-10-14(11-6-2-1-3-7-11)9-5-4-8-12(14)16-13/h4,8,11-12H,1-3,5-7,9-10H2/t12-,14-/m0/s1
InChIKeySKVXVSODOOUWLX-JSGCOSHPSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.22
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 (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408894) is (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is O=C1C[C@]2(C3CCCCC3)CCC=C[C@@H]2O1.
What is the InChIKey of (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is SKVXVSODOOUWLX-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H20O2/c15-13-10-14(11-6-2-1-3-7-11)9-5-4-8-12(14)16-13/h4,8,11-12H,1-3,5-7,9-10H2/t12-,14-/m0/s1.
What are the key properties of (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-cyclohexyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).