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

C21H29NO4 — CID 67685390

IUPACmethyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-2,4-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@](C)(C2CC[C@]3(C)CCC[C@H]3C2CC#N)C(=O)CC1=O
InChIInChI=1S/C21H29NO4/c1-20-8-4-5-15(20)13(7-10-22)16(6-9-20)21(2)12-14(19(25)26-3)17(23)11-18(21)24/h13-16H,4-9,11-12H2,1-3H3/t13?,14?,15-,16?,20-,21+/m0/s1
InChIKeyIVHKLDPOACYWTC-RXBREWIOSA-N
MW359.47 g/mol
LogP3.46
Rot. Bonds3

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

methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-2,4-dioxocyclohexane-1-carboxylate (PubChem CID 67685390) has the molecular formula C21H29NO4 and a molecular weight of 359.47 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]-5-methyl-2,4-dioxocyclohexane-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]-5-methyl-2,4-dioxocyclohexane-1-carboxylate
PubChem CID67685390
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Namemethyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-2,4-dioxocyclohexane-1-carboxylate
SMILESCOC(=O)C1C[C@](C)(C2CC[C@]3(C)CCC[C@H]3C2CC#N)C(=O)CC1=O
InChIInChI=1S/C21H29NO4/c1-20-8-4-5-15(20)13(7-10-22)16(6-9-20)21(2)12-14(19(25)26-3)17(23)11-18(21)24/h13-16H,4-9,11-12H2,1-3H3/t13?,14?,15-,16?,20-,21+/m0/s1
InChIKeyIVHKLDPOACYWTC-RXBREWIOSA-N
XLogP3.46
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.46
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]-5-methyl-2,4-dioxocyclohexane-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]-5-methyl-2,4-dioxocyclohexane-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]-5-methyl-2,4-dioxocyclohexane-1-carboxylate (CID 67685390) is methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-2,4-dioxocyclohexane-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]-5-methyl-2,4-dioxocyclohexane-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]-5-methyl-2,4-dioxocyclohexane-1-carboxylate is COC(=O)C1C[C@](C)(C2CC[C@]3(C)CCC[C@H]3C2CC#N)C(=O)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]-5-methyl-2,4-dioxocyclohexane-1-carboxylate?
The InChIKey is IVHKLDPOACYWTC-RXBREWIOSA-N. The full InChI is InChI=1S/C21H29NO4/c1-20-8-4-5-15(20)13(7-10-22)16(6-9-20)21(2)12-14(19(25)26-3)17(23)11-18(21)24/h13-16H,4-9,11-12H2,1-3H3/t13?,14?,15-,16?,20-,21+/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]-5-methyl-2,4-dioxocyclohexane-1-carboxylate?
methyl (5R)-5-[(3aS,7aS)-4-(cyanomethyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-5-methyl-2,4-dioxocyclohexane-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 3.46, 3 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]-5-methyl-2,4-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 67685390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).