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

C11H14O2 — CID 101022900

IUPAC(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)=C1C(=O)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C11H14O2/c1-7(2)10-8-5-3-4-6-9(8)13-11(10)12/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyHVMGHDWHYYAIAE-BDAKNGLRSA-N
MW178.23 g/mol
LogP2.21
Rot. Bonds

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

(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 101022900) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID101022900
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESCC(C)=C1C(=O)O[C@H]2C=CCC[C@@H]12
InChIInChI=1S/C11H14O2/c1-7(2)10-8-5-3-4-6-9(8)13-11(10)12/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1
InChIKeyHVMGHDWHYYAIAE-BDAKNGLRSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 101022900) is (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one is CC(C)=C1C(=O)O[C@H]2C=CCC[C@@H]12.
What is the InChIKey of (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is HVMGHDWHYYAIAE-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H14O2/c1-7(2)10-8-5-3-4-6-9(8)13-11(10)12/h4,6,8-9H,3,5H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 178.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-propan-2-ylidene-3a,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 101022900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).