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

C22H31NO4 — CID 67685420

IUPACmethyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C[C@](C)(C2CC[C@]3(C)CCC[C@H]3C2CC#N)C(OC)=CC1=O
InChIInChI=1S/C22H31NO4/c1-21-9-5-6-16(21)14(8-11-23)17(7-10-21)22(2)13-15(20(25)27-4)18(24)12-19(22)26-3/h12,14-17H,5-10,13H2,1-4H3/t14?,15?,16-,17?,21-,22+/m0/s1
InChIKeyDKNWXNUXTMXERW-VNIKEEFQSA-N
MW373.49 g/mol
LogP4.03
Rot. Bonds4

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

methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 67685420) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID67685420
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Namemethyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1C[C@](C)(C2CC[C@]3(C)CCC[C@H]3C2CC#N)C(OC)=CC1=O
InChIInChI=1S/C22H31NO4/c1-21-9-5-6-16(21)14(8-11-23)17(7-10-21)22(2)13-15(20(25)27-4)18(24)12-19(22)26-3/h12,14-17H,5-10,13H2,1-4H3/t14?,15?,16-,17?,21-,22+/m0/s1
InChIKeyDKNWXNUXTMXERW-VNIKEEFQSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate (CID 67685420) is methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate is COC(=O)C1C[C@](C)(C2CC[C@]3(C)CCC[C@H]3C2CC#N)C(OC)=CC1=O.
What is the InChIKey of methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is DKNWXNUXTMXERW-VNIKEEFQSA-N. The full InChI is InChI=1S/C22H31NO4/c1-21-9-5-6-16(21)14(8-11-23)17(7-10-21)22(2)13-15(20(25)27-4)18(24)12-19(22)26-3/h12,14-17H,5-10,13H2,1-4H3/t14?,15?,16-,17?,21-,22+/m0/s1.
What are the key properties of methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate?
methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-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 (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-4-methoxy-5-methyl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 67685420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).