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

C13H14O2 — CID 132598677

IUPAC(3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2Cc3ccccc3C[C@H]21
InChIInChI=1S/C13H14O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14/h2-5,8,11-12H,6-7H2,1H3/t8-,11+,12-/m1/s1
InChIKeyFIDINFQNUSTPKX-JFUSQASVSA-N
MW202.25 g/mol
LogP1.96
Rot. Bonds

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

(3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 132598677) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID132598677
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC[C@H]1C(=O)O[C@@H]2Cc3ccccc3C[C@H]21
InChIInChI=1S/C13H14O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14/h2-5,8,11-12H,6-7H2,1H3/t8-,11+,12-/m1/s1
InChIKeyFIDINFQNUSTPKX-JFUSQASVSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one (CID 132598677) is (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one is C[C@H]1C(=O)O[C@@H]2Cc3ccccc3C[C@H]21.
What is the InChIKey of (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is FIDINFQNUSTPKX-JFUSQASVSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-11-6-9-4-2-3-5-10(9)7-12(11)15-13(8)14/h2-5,8,11-12H,6-7H2,1H3/t8-,11+,12-/m1/s1.
What are the key properties of (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 202.25 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9aR)-3-methyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 132598677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).