5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate

C27H41NO4 — CID 11885671

IUPAC5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)nc1
InChIInChI=1S/C27H41NO4/c1-16(2)21-10-7-18(5)13-24(21)31-26(29)20-9-12-23(28-15-20)27(30)32-25-14-19(6)8-11-22(25)17(3)4/h9,12,15-19,21-22,24-25H,7-8,10-11,13-14H2,1-6H3/t18-,19+,21+,22+,24+,25+/m0/s1
InChIKeyYVGHRWBIWYVRGP-ZULOBAKESA-N
MW443.63 g/mol
LogP6.32
Rot. Bonds6

About 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate

5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate (PubChem CID 11885671) has the molecular formula C27H41NO4 and a molecular weight of 443.63 g/mol. Its IUPAC name is 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
PubChem CID11885671
Molecular FormulaC27H41NO4
Molecular Weight443.63 g/mol
Exact Mass443.30
IUPAC Name5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)nc1
InChIInChI=1S/C27H41NO4/c1-16(2)21-10-7-18(5)13-24(21)31-26(29)20-9-12-23(28-15-20)27(30)32-25-14-19(6)8-11-22(25)17(3)4/h9,12,15-19,21-22,24-25H,7-8,10-11,13-14H2,1-6H3/t18-,19+,21+,22+,24+,25+/m0/s1
InChIKeyYVGHRWBIWYVRGP-ZULOBAKESA-N
XLogP6.32
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 6-bromopyridine-3-carboxylate
CID 66462192
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-[2-[4-[(5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylphenyl]pyrimidin-5-yl]benzoate
CID 22846707
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-methyltriazole-4-carboxylate
CID 167903087
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
(5-methyl-2-propan-2-ylcyclohexyl) 3-aminopyridine-2-carboxylate
CID 104743106

Frequently Asked Questions

What is the IUPAC name of 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate?
The IUPAC name of 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate (CID 11885671) is 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate?
The canonical SMILES for 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccc(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)nc1.
What is the InChIKey of 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate?
The InChIKey is YVGHRWBIWYVRGP-ZULOBAKESA-N. The full InChI is InChI=1S/C27H41NO4/c1-16(2)21-10-7-18(5)13-24(21)31-26(29)20-9-12-23(28-15-20)27(30)32-25-14-19(6)8-11-22(25)17(3)4/h9,12,15-19,21-22,24-25H,7-8,10-11,13-14H2,1-6H3/t18-,19+,21+,22+,24+,25+/m0/s1.
What are the key properties of 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate?
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate has a molecular weight of 443.63 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate is sourced from PubChem (CID 11885671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).