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

C27H45NO2 — CID 58103711

About [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-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-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate (PubChem CID 58103711) has the molecular formula C27H45NO2 and a molecular weight of 415.66 g/mol. Its IUPAC name is [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)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)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
• PubChem CID: 58103711
• Molecular Formula: C27H45NO2
• Molecular Weight: 415.66 g/mol
• Exact Mass: 415.35
• IUPAC Name: [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
• SMILES: C=C1CCC2[C@H](COC(C)=O)C([C@@]3(C)CC[C@H](C)C[C@@H]3CN3CCCC3)CC[C@]12C
• InChI: InChI=1S/C27H45NO2/c1-19-10-12-27(5,22(16-19)17-28-14-6-7-15-28)25-11-13-26(4)20(2)8-9-24(26)23(25)18-30-21(3)29/h19,22-25H,2,6-18H2,1,3-5H3/t19-,22+,23-,24?,25?,26+,27-/m0/s1
• InChIKey: QNUWFMWSQQVJOE-UOOQUPESSA-N
• XLogP: 6.09
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.66
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)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)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate (CID 58103711) is [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)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)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)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)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)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]3CN3CCCC3)CC[C@]12C.

What is the InChIKey of [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate?

The InChIKey is QNUWFMWSQQVJOE-UOOQUPESSA-N. The full InChI is InChI=1S/C27H45NO2/c1-19-10-12-27(5,22(16-19)17-28-14-6-7-15-28)25-11-13-26(4)20(2)8-9-24(26)23(25)18-30-21(3)29/h19,22-25H,2,6-18H2,1,3-5H3/t19-,22+,23-,24?,25?,26+,27-/m0/s1.

What are the key properties of [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-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-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate has a molecular weight of 415.66 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(pyrrolidin-1-ylmethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate is sourced from PubChem (CID 58103711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).