[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate

C26H37NO5 — CID 14041944

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCC(=O)N1[C@H]2[C@@H](OC1(C)C)O[C@]2(C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C26H37NO5/c1-16-13-14-19(24(3,4)18-11-9-8-10-12-18)20(15-16)30-23(29)26(7)21-22(32-26)31-25(5,6)27(21)17(2)28/h8-12,16,19-22H,13-15H2,1-7H3/t16-,19-,20-,21+,22+,26+/m1/s1
InChIKeyJUDQGASZXRUQSN-QUJHXCBZSA-N
MW443.58 g/mol
LogP4.41
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate (PubChem CID 14041944) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
PubChem CID14041944
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
SMILESCC(=O)N1[C@H]2[C@@H](OC1(C)C)O[C@]2(C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1
InChIInChI=1S/C26H37NO5/c1-16-13-14-19(24(3,4)18-11-9-8-10-12-18)20(15-16)30-23(29)26(7)21-22(32-26)31-25(5,6)27(21)17(2)28/h8-12,16,19-22H,13-15H2,1-7H3/t16-,19-,20-,21+,22+,26+/m1/s1
InChIKeyJUDQGASZXRUQSN-QUJHXCBZSA-N
XLogP4.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 14041917
2-O-methyl 7-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,5R,7S)-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-2,7-dicarboxylate
CID 14041954
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5S,7R)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 21574635
2-O-methyl 7-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,5S,7R)-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-2,7-dicarboxylate
CID 21574638
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5S,7R)-2-acetyl-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 21574643
2-O-methyl 7-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5S,7R)-3,3-dimethyl-7-phenyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-2,7-dicarboxylate
CID 21574646
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,5S,7R)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate
CID 21574657

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate (CID 14041944) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate is CC(=O)N1[C@H]2[C@@H](OC1(C)C)O[C@]2(C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
The InChIKey is JUDQGASZXRUQSN-QUJHXCBZSA-N. The full InChI is InChI=1S/C26H37NO5/c1-16-13-14-19(24(3,4)18-11-9-8-10-12-18)20(15-16)30-23(29)26(7)21-22(32-26)31-25(5,6)27(21)17(2)28/h8-12,16,19-22H,13-15H2,1-7H3/t16-,19-,20-,21+,22+,26+/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate has a molecular weight of 443.58 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1R,5R,7S)-2-acetyl-3,3,7-trimethyl-4,6-dioxa-2-azabicyclo[3.2.0]heptane-7-carboxylate is sourced from PubChem (CID 14041944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).