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

C21H29NO3 — CID 11002426

IUPACmethyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@H](CC#N)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C
InChIInChI=1S/C21H29NO3/c1-20-12-9-16(21(2)11-5-4-6-18(21)23)14(10-13-22)15(20)7-8-17(20)19(24)25-3/h4,6,14-17H,5,7-12H2,1-3H3/t14-,15-,16-,17+,20-,21+/m0/s1
InChIKeyPFVVLDSMDFMHQX-XYNCURNNSA-N
MW343.47 g/mol
LogP4.06
Rot. Bonds3

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

methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate (PubChem CID 11002426) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
PubChem CID11002426
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Namemethyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H]2[C@H](CC#N)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C
InChIInChI=1S/C21H29NO3/c1-20-12-9-16(21(2)11-5-4-6-18(21)23)14(10-13-22)15(20)7-8-17(20)19(24)25-3/h4,6,14-17H,5,7-12H2,1-3H3/t14-,15-,16-,17+,20-,21+/m0/s1
InChIKeyPFVVLDSMDFMHQX-XYNCURNNSA-N
XLogP4.06
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The IUPAC name of methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate (CID 11002426) is methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate.
What is the SMILES notation for methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The canonical SMILES for methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate is COC(=O)[C@H]1CC[C@H]2[C@H](CC#N)[C@@H]([C@@]3(C)CCC=CC3=O)CC[C@]12C.
What is the InChIKey of methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
The InChIKey is PFVVLDSMDFMHQX-XYNCURNNSA-N. The full InChI is InChI=1S/C21H29NO3/c1-20-12-9-16(21(2)11-5-4-6-18(21)23)14(10-13-22)15(20)7-8-17(20)19(24)25-3/h4,6,14-17H,5,7-12H2,1-3H3/t14-,15-,16-,17+,20-,21+/m0/s1.
What are the key properties of methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate?
methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate has a molecular weight of 343.47 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aS,4S,5S,7aS)-4-(cyanomethyl)-7a-methyl-5-[(1R)-1-methyl-2-oxocyclohex-3-en-1-yl]-1,2,3,3a,4,5,6,7-octahydroindene-1-carboxylate is sourced from PubChem (CID 11002426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).