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

C11H16O2 — CID 169408888

IUPAC(3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCCC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C11H16O2/c1-2-6-11-7-4-3-5-9(11)13-10(12)8-11/h3,5,9H,2,4,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyDMGYWEKJQQBBCB-ONGXEEELSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds2

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

(3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408888) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408888
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCCC[C@@]12CCC=C[C@@H]1OC(=O)C2
InChIInChI=1S/C11H16O2/c1-2-6-11-7-4-3-5-9(11)13-10(12)8-11/h3,5,9H,2,4,6-8H2,1H3/t9-,11-/m0/s1
InChIKeyDMGYWEKJQQBBCB-ONGXEEELSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.44
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-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408888) is (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is CCC[C@@]12CCC=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is DMGYWEKJQQBBCB-ONGXEEELSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-6-11-7-4-3-5-9(11)13-10(12)8-11/h3,5,9H,2,4,6-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-propyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).