(3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one

C12H12O2 — CID 22808058

IUPAC(3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
SMILESO=C1C[C@@H]2Cc3ccccc3C[C@H]2O1
InChIInChI=1S/C12H12O2/c13-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14-12/h1-4,10-11H,5-7H2/t10-,11+/m0/s1
InChIKeyXLDNWTKARJGAPX-WDEREUQCSA-N
MW188.23 g/mol
LogP1.72
Rot. Bonds

About (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one

(3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 22808058) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID22808058
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
SMILESO=C1C[C@@H]2Cc3ccccc3C[C@H]2O1
InChIInChI=1S/C12H12O2/c13-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14-12/h1-4,10-11H,5-7H2/t10-,11+/m0/s1
InChIKeyXLDNWTKARJGAPX-WDEREUQCSA-N
XLogP1.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one (CID 22808058) is (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one is O=C1C[C@@H]2Cc3ccccc3C[C@H]2O1.
What is the InChIKey of (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is XLDNWTKARJGAPX-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12O2/c13-12-7-10-5-8-3-1-2-4-9(8)6-11(10)14-12/h1-4,10-11H,5-7H2/t10-,11+/m0/s1.
What are the key properties of (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
(3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 188.23 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 22808058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).