[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate

C26H37NO3 — CID 102089877

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C2=NO[C@@H]3CCCCCC[C@H]23)C1
InChIInChI=1S/C26H37NO3/c1-18-15-16-21(26(2,3)19-11-7-6-8-12-19)23(17-18)29-25(28)24-20-13-9-4-5-10-14-22(20)30-27-24/h6-8,11-12,18,20-23H,4-5,9-10,13-17H2,1-3H3/t18-,20+,21-,22-,23-/m1/s1
InChIKeyCVMSXAUPIPBTRO-OOWPADAASA-N
MW411.59 g/mol
LogP6.04
Rot. Bonds4

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate (PubChem CID 102089877) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
PubChem CID102089877
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C2=NO[C@@H]3CCCCCC[C@H]23)C1
InChIInChI=1S/C26H37NO3/c1-18-15-16-21(26(2,3)19-11-7-6-8-12-19)23(17-18)29-25(28)24-20-13-9-4-5-10-14-22(20)30-27-24/h6-8,11-12,18,20-23H,4-5,9-10,13-17H2,1-3H3/t18-,20+,21-,22-,23-/m1/s1
InChIKeyCVMSXAUPIPBTRO-OOWPADAASA-N
XLogP6.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate with MolForge

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Related Compounds

4-O,5-O-dimethyl 3-O-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (4R,5R)-4,5-dihydro-1,2-oxazole-3,4,5-tricarboxylate
CID 101456629
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] oxirane-2-carboxylate
CID 14288033
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methoxypiperidine-1-carboxylate
CID 75954697
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate (CID 102089877) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)C2=NO[C@@H]3CCCCCC[C@H]23)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
The InChIKey is CVMSXAUPIPBTRO-OOWPADAASA-N. The full InChI is InChI=1S/C26H37NO3/c1-18-15-16-21(26(2,3)19-11-7-6-8-12-19)23(17-18)29-25(28)24-20-13-9-4-5-10-14-22(20)30-27-24/h6-8,11-12,18,20-23H,4-5,9-10,13-17H2,1-3H3/t18-,20+,21-,22-,23-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate has a molecular weight of 411.59 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3aR,9aR)-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole-3-carboxylate is sourced from PubChem (CID 102089877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).