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

C21H30O4S — CID 70207306

IUPAC(1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-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]2C(CS(=O)(=O)c3ccccc3)C3CCCC[C@H]3C[C@@H]12
InChIInChI=1S/C21H30O4S/c1-14-20-18(21(24-2)25-14)12-15-8-6-7-11-17(15)19(20)13-26(22,23)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-/m1/s1
InChIKeyFGPBZFDAQHSKMB-UBRCIFNTSA-N
MW378.53 g/mol
LogP3.91
Rot. Bonds4

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

(1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (PubChem CID 70207306) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.

Molecular Properties

Compound Name(1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
PubChem CID70207306
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name(1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-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]2C(CS(=O)(=O)c3ccccc3)C3CCCC[C@H]3C[C@@H]12
InChIInChI=1S/C21H30O4S/c1-14-20-18(21(24-2)25-14)12-15-8-6-7-11-17(15)19(20)13-26(22,23)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-/m1/s1
InChIKeyFGPBZFDAQHSKMB-UBRCIFNTSA-N
XLogP3.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The IUPAC name of (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (CID 70207306) is (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran.
What is the SMILES notation for (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The canonical SMILES for (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-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]2C(CS(=O)(=O)c3ccccc3)C3CCCC[C@H]3C[C@@H]12.
What is the InChIKey of (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
The InChIKey is FGPBZFDAQHSKMB-UBRCIFNTSA-N. The full InChI is InChI=1S/C21H30O4S/c1-14-20-18(21(24-2)25-14)12-15-8-6-7-11-17(15)19(20)13-26(22,23)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-/m1/s1.
What are the key properties of (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
(1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran has a molecular weight of 378.53 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,3aR,8aS,9aR)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is sourced from PubChem (CID 70207306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).