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

C21H30O4S — CID 59891019

IUPAC(4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCOC1OC(C)C2C1CC1CCCCC1[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?/m1/s1
InChIKeyFGPBZFDAQHSKMB-CAXOWRIWSA-N
MW378.53 g/mol
LogP3.91
Rot. Bonds4

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

(4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran (PubChem CID 59891019) has the molecular formula C21H30O4S and a molecular weight of 378.53 g/mol. Its IUPAC name is (4R)-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(4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
PubChem CID59891019
Molecular FormulaC21H30O4S
Molecular Weight378.53 g/mol
Exact Mass378.19
IUPAC Name(4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
SMILESCOC1OC(C)C2C1CC1CCCCC1[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?/m1/s1
InChIKeyFGPBZFDAQHSKMB-CAXOWRIWSA-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 (4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-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

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
(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)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 139974288
(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 (4R)-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 (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) is (4R)-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 (4R)-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 (4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran is COC1OC(C)C2C1CC1CCCCC1[C@H]2CS(=O)(=O)c1ccccc1.
What is the InChIKey of (4R)-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-CAXOWRIWSA-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 (4R)-4-(benzenesulfonylmethyl)-1-methoxy-3-methyl-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran?
(4R)-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 (4R)-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 59891019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).