(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

C21H22O3S — CID 122188956

IUPAC(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H22O3S/c1-13-17(22)9-11-21(2)10-8-15-16(20(23)24-19(15)18(13)21)12-25-14-6-4-3-5-7-14/h3-7,9,11,15-16,19H,8,10,12H2,1-2H3/t15-,16-,19-,21-/m0/s1
InChIKeyVHYPHFKLRJGJSR-UGJIMAENSA-N
MW354.47 g/mol
LogP4.19
Rot. Bonds3

About (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione

(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (PubChem CID 122188956) has the molecular formula C21H22O3S and a molecular weight of 354.47 g/mol. Its IUPAC name is (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.

Molecular Properties

Compound Name(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
PubChem CID122188956
Molecular FormulaC21H22O3S
Molecular Weight354.47 g/mol
Exact Mass354.13
IUPAC Name(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
SMILESCC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O
InChIInChI=1S/C21H22O3S/c1-13-17(22)9-11-21(2)10-8-15-16(20(23)24-19(15)18(13)21)12-25-14-6-4-3-5-7-14/h3-7,9,11,15-16,19H,8,10,12H2,1-2H3/t15-,16-,19-,21-/m0/s1
InChIKeyVHYPHFKLRJGJSR-UGJIMAENSA-N
XLogP4.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The IUPAC name of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione (CID 122188956) is (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione.
What is the SMILES notation for (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The canonical SMILES for (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O.
What is the InChIKey of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
The InChIKey is VHYPHFKLRJGJSR-UGJIMAENSA-N. The full InChI is InChI=1S/C21H22O3S/c1-13-17(22)9-11-21(2)10-8-15-16(20(23)24-19(15)18(13)21)12-25-14-6-4-3-5-7-14/h3-7,9,11,15-16,19H,8,10,12H2,1-2H3/t15-,16-,19-,21-/m0/s1.
What are the key properties of (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione?
(3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione has a molecular weight of 354.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,5aS,9bS)-5a,9-dimethyl-3-(phenylsulfanylmethyl)-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione is sourced from PubChem (CID 122188956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).