1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one

C22H31NO3 — CID 11100418

IUPAC1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one
SMILESCCC(=O)CC[C@]1(C)CC2(CC/C1=N\[C@H](C)c1ccccc1)OCCO2
InChIInChI=1S/C22H31NO3/c1-4-19(24)10-12-21(3)16-22(25-14-15-26-22)13-11-20(21)23-17(2)18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3/b23-20+/t17-,21-/m1/s1
InChIKeyLJFKURODAFRCDY-YNXNDPGNSA-N
MW357.49 g/mol
LogP4.88
Rot. Bonds6

About 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one

1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one (PubChem CID 11100418) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one.

Molecular Properties

Compound Name1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one
PubChem CID11100418
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one
SMILESCCC(=O)CC[C@]1(C)CC2(CC/C1=N\[C@H](C)c1ccccc1)OCCO2
InChIInChI=1S/C22H31NO3/c1-4-19(24)10-12-21(3)16-22(25-14-15-26-22)13-11-20(21)23-17(2)18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3/b23-20+/t17-,21-/m1/s1
InChIKeyLJFKURODAFRCDY-YNXNDPGNSA-N
XLogP4.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one with MolForge

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Related Compounds

1-[(1S)-1-methyl-2-[(1R)-1-phenylethyl]iminocyclohexyl]pentan-3-one
CID 10902635
(1S)-1-(3-ethoxy-3-oxopropyl)-2-[(1S)-1-phenylethyl]iminocyclopentane-1-carboxylic acid
CID 174241360
6-phenyloctan-3-one
CID 83936524
methyl 7-[5-[dimethyl(phenyl)silyl]-3-oxopentyl]-8-oxo-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 10025819
ethyl (2R)-2-(2-methyl-1,3-dioxolan-2-yl)-2-phenylacetate
CID 86338343
ethyl (7R)-8-[[(1R)-1-phenylethyl]iminomethyl]-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 142977427
methyl 2-methyl-4-[(1R)-1-phenylethyl]iminooxane-3-carboxylate
CID 91369386
methyl (1S)-1-(2-acetamido-3-methoxy-3-oxopropyl)-2-(1-phenylethylimino)cyclopentane-1-carboxylate
CID 175349424
4-(1-phenylethylimino)pentan-2-one
CID 56976163
methyl 8-(1-phenylethylamino)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 20747812
8-benzyl-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-dicarboxylic acid
CID 118011103
N-(1-phenylethyl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxamide
CID 108988776

Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one?
The IUPAC name of 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one (CID 11100418) is 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one.
What is the SMILES notation for 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one?
The canonical SMILES for 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one is CCC(=O)CC[C@]1(C)CC2(CC/C1=N\[C@H](C)c1ccccc1)OCCO2.
What is the InChIKey of 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one?
The InChIKey is LJFKURODAFRCDY-YNXNDPGNSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-19(24)10-12-21(3)16-22(25-14-15-26-22)13-11-20(21)23-17(2)18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3/b23-20+/t17-,21-/m1/s1.
What are the key properties of 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one?
1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one has a molecular weight of 357.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-methyl-8-[(1R)-1-phenylethyl]imino-1,4-dioxaspiro[4.5]decan-7-yl]pentan-3-one is sourced from PubChem (CID 11100418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).