methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate

C20H20O4S — CID 125034659

IUPACmethyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2C[C@H]1[C@@]13C4CC5[C@H]([C@@H]41)[C@@]523
InChIInChI=1S/C20H20O4S/c1-24-18(21)14-10-7-13(17(14)25(22,23)9-5-3-2-4-6-9)20-12-8-11-15(16(12)20)19(10,11)20/h2-6,10-17H,7-8H2,1H3/t10-,11?,12?,13+,14-,15-,16-,17+,19-,20-/m1/s1
InChIKeyKWYOXMNCLJUIDK-CVMWAPDUSA-N
MW356.44 g/mol
LogP2.15
Rot. Bonds3

About methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate

methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate (PubChem CID 125034659) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate
PubChem CID125034659
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Namemethyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate
SMILESCOC(=O)[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2C[C@H]1[C@@]13C4CC5[C@H]([C@@H]41)[C@@]523
InChIInChI=1S/C20H20O4S/c1-24-18(21)14-10-7-13(17(14)25(22,23)9-5-3-2-4-6-9)20-12-8-11-15(16(12)20)19(10,11)20/h2-6,10-17H,7-8H2,1H3/t10-,11?,12?,13+,14-,15-,16-,17+,19-,20-/m1/s1
InChIKeyKWYOXMNCLJUIDK-CVMWAPDUSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate 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,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
CID 125034103
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate
CID 10891822
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545
methyl (2S)-4-(benzenesulfonyl)-1-methylsulfonylpiperazine-2-carboxylate
CID 7161589
(2S,3R)-2-(benzenesulfonyl)-3-methoxybicyclo[2.2.2]octane
CID 102011149
dimethyl (1R,2R,3S,4S)-7-benzoyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 101084021
(2S)-1-benzyl-2-methoxycarbonylaziridin-1-ium-1-carboxylic acid
CID 87794953
(1S,2S,3R,4R)-7-benzhydrylidene-3-methoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 10832367
methyl 3-(benzenesulfonyl)cyclopent-3-ene-1-carboxylate
CID 14108399
methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate
CID 92610589
dimethyl (2R,3S,4S,5R)-1-methyl-2,5-diphenylpyrrolidine-3,4-dicarboxylate
CID 13169497

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate?
The IUPAC name of methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate (CID 125034659) is methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate.
What is the SMILES notation for methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate?
The canonical SMILES for methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate is COC(=O)[C@H]1[C@@H](S(=O)(=O)c2ccccc2)[C@@H]2C[C@H]1[C@@]13C4CC5[C@H]([C@@H]41)[C@@]523.
What is the InChIKey of methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate?
The InChIKey is KWYOXMNCLJUIDK-CVMWAPDUSA-N. The full InChI is InChI=1S/C20H20O4S/c1-24-18(21)14-10-7-13(17(14)25(22,23)9-5-3-2-4-6-9)20-12-8-11-15(16(12)20)19(10,11)20/h2-6,10-17H,7-8H2,1H3/t10-,11?,12?,13+,14-,15-,16-,17+,19-,20-/m1/s1.
What are the key properties of methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate?
methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate has a molecular weight of 356.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3R,4S,6S,7R,8S,9R,10S,11S)-11-(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane-10-carboxylate is sourced from PubChem (CID 125034659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).