(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran

C21H30O2S — CID 139974292

IUPAC(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@@H]2CSc1ccccc1
InChIInChI=1S/C21H30O2S/c1-14-20-18(21(22-2)23-14)12-15-8-6-7-11-17(15)19(20)13-24-16-9-4-3-5-10-16/h3-5,9-10,14-15,17-21H,6-8,11-13H2,1-2H3/t14-,15+,17-,18-,19-,20-,21-/m0/s1
InChIKeyBYPFKLYXRHEPGV-MAWUUKHOSA-N
MW346.54 g/mol
LogP5.23
Rot. Bonds4

About (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran

(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (PubChem CID 139974292) has the molecular formula C21H30O2S and a molecular weight of 346.54 g/mol. Its IUPAC name is (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.

Molecular Properties

Compound Name(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
PubChem CID139974292
Molecular FormulaC21H30O2S
Molecular Weight346.54 g/mol
Exact Mass346.20
IUPAC Name(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@@H]2CSc1ccccc1
InChIInChI=1S/C21H30O2S/c1-14-20-18(21(22-2)23-14)12-15-8-6-7-11-17(15)19(20)13-24-16-9-4-3-5-10-16/h3-5,9-10,14-15,17-21H,6-8,11-13H2,1-2H3/t14-,15+,17-,18-,19-,20-,21-/m0/s1
InChIKeyBYPFKLYXRHEPGV-MAWUUKHOSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran 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 (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The IUPAC name of (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (CID 139974292) is (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.
What is the SMILES notation for (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The canonical SMILES for (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is CO[C@H]1O[C@@H](C)[C@H]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@@H]2CSc1ccccc1.
What is the InChIKey of (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The InChIKey is BYPFKLYXRHEPGV-MAWUUKHOSA-N. The full InChI is InChI=1S/C21H30O2S/c1-14-20-18(21(22-2)23-14)12-15-8-6-7-11-17(15)19(20)13-24-16-9-4-3-5-10-16/h3-5,9-10,14-15,17-21H,6-8,11-13H2,1-2H3/t14-,15+,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran has a molecular weight of 346.54 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is sourced from PubChem (CID 139974292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).