[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate

C47H77N3O7S — CID 123532568

IUPAC[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
SMILESC=C1CCC2[C@H](COC(C)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C.C=C1CCC2[C@H](COC(C)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3COS(C)(=O)=O)CC[C@]12C
InChIInChI=1S/C24H40O5S.C23H37N3O2/c1-16-9-11-24(5,19(13-16)14-29-30(6,26)27)22-10-12-23(4)17(2)7-8-21(23)20(22)15-28-18(3)25;1-15-8-10-23(5,18(12-15)13-25-26-24)21-9-11-22(4)16(2)6-7-20(22)19(21)14-28-17(3)27/h16,19-22H,2,7-15H2,1,3-6H3;15,18-21H,2,6-14H2,1,3-5H3/t16-,19+,20-,21?,22?,23+,24-;15-,18+,19-,20?,21?,22+,23-/m00/s1
InChIKeyMLYZLAHBKMAHDJ-GVAWPIBSSA-N
MW828.21 g/mol
LogP11.27
Rot. Bonds11

About [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate

[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate (PubChem CID 123532568) has the molecular formula C47H77N3O7S and a molecular weight of 828.21 g/mol. Its IUPAC name is [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
PubChem CID123532568
Molecular FormulaC47H77N3O7S
Molecular Weight828.21 g/mol
Exact Mass827.55
IUPAC Name[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
SMILESC=C1CCC2[C@H](COC(C)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C.C=C1CCC2[C@H](COC(C)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3COS(C)(=O)=O)CC[C@]12C
InChIInChI=1S/C24H40O5S.C23H37N3O2/c1-16-9-11-24(5,19(13-16)14-29-30(6,26)27)22-10-12-23(4)17(2)7-8-21(23)20(22)15-28-18(3)25;1-15-8-10-23(5,18(12-15)13-25-26-24)21-9-11-22(4)16(2)6-7-20(22)19(21)14-28-17(3)27/h16,19-22H,2,7-15H2,1,3-6H3;15,18-21H,2,6-14H2,1,3-5H3/t16-,19+,20-,21?,22?,23+,24-;15-,18+,19-,20?,21?,22+,23-/m00/s1
InChIKeyMLYZLAHBKMAHDJ-GVAWPIBSSA-N
XLogP11.27
TPSA144.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.21
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate 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 [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate?
The IUPAC name of [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate (CID 123532568) is [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate.
What is the SMILES notation for [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate?
The canonical SMILES for [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate is C=C1CCC2[C@H](COC(C)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3CN=[N+]=[N-])CC[C@]12C.C=C1CCC2[C@H](COC(C)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3COS(C)(=O)=O)CC[C@]12C.
What is the InChIKey of [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate?
The InChIKey is MLYZLAHBKMAHDJ-GVAWPIBSSA-N. The full InChI is InChI=1S/C24H40O5S.C23H37N3O2/c1-16-9-11-24(5,19(13-16)14-29-30(6,26)27)22-10-12-23(4)17(2)7-8-21(23)20(22)15-28-18(3)25;1-15-8-10-23(5,18(12-15)13-25-26-24)21-9-11-22(4)16(2)6-7-20(22)19(21)14-28-17(3)27/h16,19-22H,2,7-15H2,1,3-6H3;15,18-21H,2,6-14H2,1,3-5H3/t16-,19+,20-,21?,22?,23+,24-;15-,18+,19-,20?,21?,22+,23-/m00/s1.
What are the key properties of [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate?
[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate has a molecular weight of 828.21 g/mol, XLogP of 11.27, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate is sourced from PubChem (CID 123532568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).