(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C13H18O2 — CID 146847241

IUPAC(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@]12CCCC=C1C[C@@H]1OC(=O)C[C@@H]1C2
InChIInChI=1S/C13H18O2/c1-13-5-3-2-4-10(13)7-11-9(8-13)6-12(14)15-11/h4,9,11H,2-3,5-8H2,1H3/t9-,11+,13-/m1/s1
InChIKeySHPQZHBCOWOKAO-SUZMYJTESA-N
MW206.28 g/mol
LogP2.83
Rot. Bonds

About (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 146847241) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID146847241
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESC[C@]12CCCC=C1C[C@@H]1OC(=O)C[C@@H]1C2
InChIInChI=1S/C13H18O2/c1-13-5-3-2-4-10(13)7-11-9(8-13)6-12(14)15-11/h4,9,11H,2-3,5-8H2,1H3/t9-,11+,13-/m1/s1
InChIKeySHPQZHBCOWOKAO-SUZMYJTESA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 146847241) is (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is C[C@]12CCCC=C1C[C@@H]1OC(=O)C[C@@H]1C2.
What is the InChIKey of (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is SHPQZHBCOWOKAO-SUZMYJTESA-N. The full InChI is InChI=1S/C13H18O2/c1-13-5-3-2-4-10(13)7-11-9(8-13)6-12(14)15-11/h4,9,11H,2-3,5-8H2,1H3/t9-,11+,13-/m1/s1.
What are the key properties of (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 206.28 g/mol, XLogP of 2.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4aR,9aS)-4a-methyl-3,3a,4,5,6,7,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 146847241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).