(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one

C12H12O2 — CID 22216426

IUPAC(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one
SMILESO=C1C[C@H]2c3ccccc3CC[C@H]2O1
InChIInChI=1S/C12H12O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-4,10-11H,5-7H2/t10-,11+/m0/s1
InChIKeyGHWRCPQWJZWXBB-WDEREUQCSA-N
MW188.23 g/mol
LogP2.03
Rot. Bonds

About (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one

(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one (PubChem CID 22216426) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one
PubChem CID22216426
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one
SMILESO=C1C[C@H]2c3ccccc3CC[C@H]2O1
InChIInChI=1S/C12H12O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-4,10-11H,5-7H2/t10-,11+/m0/s1
InChIKeyGHWRCPQWJZWXBB-WDEREUQCSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
The IUPAC name of (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one (CID 22216426) is (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one is O=C1C[C@H]2c3ccccc3CC[C@H]2O1.
What is the InChIKey of (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
The InChIKey is GHWRCPQWJZWXBB-WDEREUQCSA-N. The full InChI is InChI=1S/C12H12O2/c13-12-7-10-9-4-2-1-3-8(9)5-6-11(10)14-12/h1-4,10-11H,5-7H2/t10-,11+/m0/s1.
What are the key properties of (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one?
(3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one has a molecular weight of 188.23 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3a,4,5,9b-tetrahydro-1H-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 22216426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).