(1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

C14H20O2 — CID 59975413

IUPAC(1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCC1C2CCCCC2=C[C@H]2C(=O)O[C@H](C)[C@@H]12
InChIInChI=1S/C14H20O2/c1-8-11-6-4-3-5-10(11)7-12-13(8)9(2)16-14(12)15/h7-9,11-13H,3-6H2,1-2H3/t8?,9-,11?,12-,13-/m1/s1
InChIKeyBXFABBOXDKIRQG-KGNTVIEESA-N
MW220.31 g/mol
LogP2.93
Rot. Bonds

About (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one

(1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (PubChem CID 59975413) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.

Molecular Properties

Compound Name(1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
PubChem CID59975413
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
SMILESCC1C2CCCCC2=C[C@H]2C(=O)O[C@H](C)[C@@H]12
InChIInChI=1S/C14H20O2/c1-8-11-6-4-3-5-10(11)7-12-13(8)9(2)16-14(12)15/h7-9,11-13H,3-6H2,1-2H3/t8?,9-,11?,12-,13-/m1/s1
InChIKeyBXFABBOXDKIRQG-KGNTVIEESA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The IUPAC name of (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one (CID 59975413) is (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one.
What is the SMILES notation for (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The canonical SMILES for (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is CC1C2CCCCC2=C[C@H]2C(=O)O[C@H](C)[C@@H]12.
What is the InChIKey of (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
The InChIKey is BXFABBOXDKIRQG-KGNTVIEESA-N. The full InChI is InChI=1S/C14H20O2/c1-8-11-6-4-3-5-10(11)7-12-13(8)9(2)16-14(12)15/h7-9,11-13H,3-6H2,1-2H3/t8?,9-,11?,12-,13-/m1/s1.
What are the key properties of (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one?
(1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one has a molecular weight of 220.31 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,9aS)-1,9-dimethyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one is sourced from PubChem (CID 59975413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).