(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C13H14O2 — CID 10726799

IUPAC(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2c3ccccc3CC[C@H]12
InChIInChI=1S/C13H14O2/c1-8-10-7-6-9-4-2-3-5-11(9)12(10)15-13(8)14/h2-5,8,10,12H,6-7H2,1H3/t8-,10+,12+/m0/s1
InChIKeyHOAGDWKWXMRLSW-MKPLZMMCSA-N
MW202.25 g/mol
LogP2.48
Rot. Bonds

About (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 10726799) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID10726799
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@H]2c3ccccc3CC[C@H]12
InChIInChI=1S/C13H14O2/c1-8-10-7-6-9-4-2-3-5-11(9)12(10)15-13(8)14/h2-5,8,10,12H,6-7H2,1H3/t8-,10+,12+/m0/s1
InChIKeyHOAGDWKWXMRLSW-MKPLZMMCSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-2,3-dihydro-1H-inden-1-yl]-trimethylazanium
CID 57317290
3a,4,5,9b-tetrahydrobenzo[e][2]benzofuran-1,3-dione
CID 54561641
1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl-(3,5-dimethylphenyl)methanone
CID 114963038
1-(1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalen-1-yl)-2-methylprop-2-en-1-one
CID 115781050
(1R,10S,11R,15S)-13-phenyl-13-azatetracyclo[8.5.0.02,7.011,15]pentadeca-2,4,6-triene-12,14-dione
CID 164667716
(1R,2R,5S,6R,15R,16S)-2-acetyl-18-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadeca-9,11,13-trien-17-one
CID 10870622
(2R,6S)-3-oxatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-4-one
CID 154716882
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
[(1R,2S)-1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]hydrazine
CID 124537752
(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol
CID 18727347
1-(difluoromethyl)-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene
CID 132609163
4-methyl-2-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2H-furan-5-one
CID 90721779

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 10726799) is (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@H]2c3ccccc3CC[C@H]12.
What is the InChIKey of (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is HOAGDWKWXMRLSW-MKPLZMMCSA-N. The full InChI is InChI=1S/C13H14O2/c1-8-10-7-6-9-4-2-3-5-11(9)12(10)15-13(8)14/h2-5,8,10,12H,6-7H2,1H3/t8-,10+,12+/m0/s1.
What are the key properties of (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 202.25 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9bR)-3-methyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 10726799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).