6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one

C14H16O2 — CID 11020299

IUPAC6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one
SMILESCC1=C2CCc3cocc3C2(C)CCC1=O
InChIInChI=1S/C14H16O2/c1-9-11-4-3-10-7-16-8-12(10)14(11,2)6-5-13(9)15/h7-8H,3-6H2,1-2H3
InChIKeyFLGUMFOWHDXHHV-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.16
Rot. Bonds

About 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one

6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one (PubChem CID 11020299) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one.

Molecular Properties

Compound Name6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one
PubChem CID11020299
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one
SMILESCC1=C2CCc3cocc3C2(C)CCC1=O
InChIInChI=1S/C14H16O2/c1-9-11-4-3-10-7-16-8-12(10)14(11,2)6-5-13(9)15/h7-8H,3-6H2,1-2H3
InChIKeyFLGUMFOWHDXHHV-UHFFFAOYSA-N
XLogP3.16
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one?
The IUPAC name of 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one (CID 11020299) is 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one.
What is the SMILES notation for 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one?
The canonical SMILES for 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one is CC1=C2CCc3cocc3C2(C)CCC1=O.
What is the InChIKey of 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one?
The InChIKey is FLGUMFOWHDXHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c1-9-11-4-3-10-7-16-8-12(10)14(11,2)6-5-13(9)15/h7-8H,3-6H2,1-2H3.
What are the key properties of 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one?
6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one has a molecular weight of 216.28 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9a-dimethyl-4,5,8,9-tetrahydrobenzo[e][2]benzofuran-7-one is sourced from PubChem (CID 11020299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).