methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate

C22H31NO4 — CID 57211834

IUPACmethyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2C(CC#N)C([C@@]3(C)CCC(=O)C=C3OC)CC[C@]12C
InChIInChI=1S/C22H31NO4/c1-21-11-8-17(22(2)10-7-14(24)13-19(22)26-3)15(9-12-23)16(21)5-6-18(21)20(25)27-4/h13,15-18H,5-11H2,1-4H3/t15?,16-,17?,18+,21-,22+/m0/s1
InChIKeyXQIIKVPDYSPZOP-UZXXXYSTSA-N
MW373.49 g/mol
LogP4.03
Rot. Bonds4

About methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate

methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate (PubChem CID 57211834) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
PubChem CID57211834
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Namemethyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2C(CC#N)C([C@@]3(C)CCC(=O)C=C3OC)CC[C@]12C
InChIInChI=1S/C22H31NO4/c1-21-11-8-17(22(2)10-7-14(24)13-19(22)26-3)15(9-12-23)16(21)5-6-18(21)20(25)27-4/h13,15-18H,5-11H2,1-4H3/t15?,16-,17?,18+,21-,22+/m0/s1
InChIKeyXQIIKVPDYSPZOP-UZXXXYSTSA-N
XLogP4.03
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate 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 methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The IUPAC name of methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate (CID 57211834) is methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate is COC(=O)[C@H]1CC[C@H]2C(CC#N)C([C@@]3(C)CCC(=O)C=C3OC)CC[C@]12C.
What is the InChIKey of methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The InChIKey is XQIIKVPDYSPZOP-UZXXXYSTSA-N. The full InChI is InChI=1S/C22H31NO4/c1-21-11-8-17(22(2)10-7-14(24)13-19(22)26-3)15(9-12-23)16(21)5-6-18(21)20(25)27-4/h13,15-18H,5-11H2,1-4H3/t15?,16-,17?,18+,21-,22+/m0/s1.
What are the key properties of methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,7aS)-4-(cyanomethyl)-5-[(1R)-2-methoxy-1-methyl-4-oxocyclohex-2-en-1-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate is sourced from PubChem (CID 57211834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).