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

C21H30O4S — CID 139974288

IUPAC(1S,3S,3aS,4S,4aS,8aR,9aS)-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]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@@H]2CS(=O)(=O)c1ccccc1
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-/m0/s1
InChIKeyFGPBZFDAQHSKMB-MAWUUKHOSA-N
MW378.53 g/mol
LogP3.91
Rot. Bonds4

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

(1S,3S,3aS,4S,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (PubChem CID 139974288) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is (1S,3S,3aS,4S,4aS,8aR,9aS)-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(1S,3S,3aS,4S,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
PubChem CID139974288
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name(1S,3S,3aS,4S,4aS,8aR,9aS)-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]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@@H]2CS(=O)(=O)c1ccccc1
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-/m0/s1
InChIKeyFGPBZFDAQHSKMB-MAWUUKHOSA-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 (1S,3S,3aS,4S,4aS,8aR,9aS)-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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Related Compounds

(1R,4S,5R,8S,9R,10R,12S,13R)-10-(benzenesulfonyl)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecane
CID 73348317
(1S,3S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 10872566
(1S,3aS,4R,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 101203337
9-(Benzenesulfonylmethyl)-1,3,3a,4,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran
CID 22463404
(4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 59891019
(4S)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 59891025
4-(Benzenesulfonylmethyl)-1-methoxy-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 60013167
4-(Benzenesulfonylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 69956781
(1R,3R,3aR,4S,4aR,8aS,9aR)-1-methoxy-3-methyl-4-(phenylsulfonyl)methyl-dodecahydronaphtho[2,3-c]furan
CID 69957838
(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
4-(Benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 139962000
(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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aS,4S,4aS,8aR,9aS)-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 (1S,3S,3aS,4S,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (CID 139974288) is (1S,3S,3aS,4S,4aS,8aR,9aS)-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 (1S,3S,3aS,4S,4aS,8aR,9aS)-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 (1S,3S,3aS,4S,4aS,8aR,9aS)-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]2[C@@H]1C[C@H]1CCCC[C@@H]1[C@@H]2CS(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,3S,3aS,4S,4aS,8aR,9aS)-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-MAWUUKHOSA-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-/m0/s1.
What are the key properties of (1S,3S,3aS,4S,4aS,8aR,9aS)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
(1S,3S,3aS,4S,4aS,8aR,9aS)-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 (1S,3S,3aS,4S,4aS,8aR,9aS)-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 139974288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).