[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate

C30H39NO2S2 — CID 102377399

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2[C@@H](c3ccccc3)CN(C)C23SCCS3)C1
InChIInChI=1S/C30H39NO2S2/c1-21-15-16-25(29(2,3)23-13-9-6-10-14-23)26(19-21)33-28(32)27-24(22-11-7-5-8-12-22)20-31(4)30(27)34-17-18-35-30/h5-14,21,24-27H,15-20H2,1-4H3/t21-,24-,25-,26-,27-/m1/s1
InChIKeyQPWCMLDQFDHPBX-IBVOXDISSA-N
MW509.78 g/mol
LogP6.79
Rot. Bonds5

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (PubChem CID 102377399) has the molecular formula C30H39NO2S2 and a molecular weight of 509.78 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
PubChem CID102377399
Molecular FormulaC30H39NO2S2
Molecular Weight509.78 g/mol
Exact Mass509.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2[C@@H](c3ccccc3)CN(C)C23SCCS3)C1
InChIInChI=1S/C30H39NO2S2/c1-21-15-16-25(29(2,3)23-13-9-6-10-14-23)26(19-21)33-28(32)27-24(22-11-7-5-8-12-22)20-31(4)30(27)34-17-18-35-30/h5-14,21,24-27H,15-20H2,1-4H3/t21-,24-,25-,26-,27-/m1/s1
InChIKeyQPWCMLDQFDHPBX-IBVOXDISSA-N
XLogP6.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3-phenyloxirane-2-carboxylate
CID 10762222
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3S,4R)-4-(4-fluorophenyl)-1-methylpiperidine-3-carboxylate
CID 101250506
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(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
[(5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,2-dimethylpropanoate
CID 173009492
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methoxypiperidine-1-carboxylate
CID 75954697
(2S,3S,4R,5R)-4-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxycarbonyl-3,5-diphenylpyrrolidin-1-ium-2-carboxylic acid chloride
CID 11006240
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-6-tert-butyl-1-oxaspiro[2.5]octane-2-carboxylate
CID 101099377

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate (CID 102377399) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H]2[C@@H](c3ccccc3)CN(C)C23SCCS3)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
The InChIKey is QPWCMLDQFDHPBX-IBVOXDISSA-N. The full InChI is InChI=1S/C30H39NO2S2/c1-21-15-16-25(29(2,3)23-13-9-6-10-14-23)26(19-21)33-28(32)27-24(22-11-7-5-8-12-22)20-31(4)30(27)34-17-18-35-30/h5-14,21,24-27H,15-20H2,1-4H3/t21-,24-,25-,26-,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate has a molecular weight of 509.78 g/mol, XLogP of 6.79, 5 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] (8S,9R)-6-methyl-8-phenyl-1,4-dithia-6-azaspiro[4.4]nonane-9-carboxylate is sourced from PubChem (CID 102377399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).