(3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

C21H26O2S — CID 146015102

IUPAC(3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CSc4ccccc4)[C@H]3CC12
InChIInChI=1S/C21H26O2S/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(22)23-19)13-24-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1,6-7,10-13H2,2H3/t16-,17-,18?,19-,21-/m1/s1
InChIKeyPBTPRBGADHTUMV-OXIPVZIXSA-N
MW342.50 g/mol
LogP5.09
Rot. Bonds3

About (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one

(3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (PubChem CID 146015102) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
PubChem CID146015102
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Name(3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
SMILESC=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CSc4ccccc4)[C@H]3CC12
InChIInChI=1S/C21H26O2S/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(22)23-19)13-24-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1,6-7,10-13H2,2H3/t16-,17-,18?,19-,21-/m1/s1
InChIKeyPBTPRBGADHTUMV-OXIPVZIXSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one (CID 146015102) is (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CSc4ccccc4)[C@H]3CC12.
What is the InChIKey of (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
The InChIKey is PBTPRBGADHTUMV-OXIPVZIXSA-N. The full InChI is InChI=1S/C21H26O2S/c1-14-7-6-10-21(2)12-19-16(11-18(14)21)17(20(22)23-19)13-24-15-8-4-3-5-9-15/h3-5,8-9,16-19H,1,6-7,10-13H2,2H3/t16-,17-,18?,19-,21-/m1/s1.
What are the key properties of (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one?
(3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one has a molecular weight of 342.50 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aR,9aR)-8a-methyl-5-methylidene-3-(phenylsulfanylmethyl)-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 146015102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).