3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate

C31H49NO4 — CID 124865387

IUPAC3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H]2C[C@H](C(C)C)C[C@H](C)[C@@H]2C)cc1C(=O)O[C@@H]1C[C@H](C(C)C)C[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H49NO4/c1-16(2)24-11-18(5)20(7)28(13-24)35-30(33)26-15-27(23(10)32-22(26)9)31(34)36-29-14-25(17(3)4)12-19(6)21(29)8/h15-21,24-25,28-29H,11-14H2,1-10H3/t18-,19+,20-,21-,24+,25+,28+,29+/m0/s1
InChIKeyLPZFLVVVDYMPTQ-FTNRQATISA-N
MW499.74 g/mol
LogP7.43
Rot. Bonds6

About 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate

3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 124865387) has the molecular formula C31H49NO4 and a molecular weight of 499.74 g/mol. Its IUPAC name is 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID124865387
Molecular FormulaC31H49NO4
Molecular Weight499.74 g/mol
Exact Mass499.37
IUPAC Name3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCc1nc(C)c(C(=O)O[C@@H]2C[C@H](C(C)C)C[C@H](C)[C@@H]2C)cc1C(=O)O[C@@H]1C[C@H](C(C)C)C[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H49NO4/c1-16(2)24-11-18(5)20(7)28(13-24)35-30(33)26-15-27(23(10)32-22(26)9)31(34)36-29-14-25(17(3)4)12-19(6)21(29)8/h15-21,24-25,28-29H,11-14H2,1-10H3/t18-,19+,20-,21-,24+,25+,28+,29+/m0/s1
InChIKeyLPZFLVVVDYMPTQ-FTNRQATISA-N
XLogP7.43
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.74
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate (CID 124865387) is 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate is Cc1nc(C)c(C(=O)O[C@@H]2C[C@H](C(C)C)C[C@H](C)[C@@H]2C)cc1C(=O)O[C@@H]1C[C@H](C(C)C)C[C@@H](C)[C@@H]1C.
What is the InChIKey of 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is LPZFLVVVDYMPTQ-FTNRQATISA-N. The full InChI is InChI=1S/C31H49NO4/c1-16(2)24-11-18(5)20(7)28(13-24)35-30(33)26-15-27(23(10)32-22(26)9)31(34)36-29-14-25(17(3)4)12-19(6)21(29)8/h15-21,24-25,28-29H,11-14H2,1-10H3/t18-,19+,20-,21-,24+,25+,28+,29+/m0/s1.
What are the key properties of 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate?
3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 499.74 g/mol, XLogP of 7.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(1R,2S,3R,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 5-O-[(1R,2S,3S,5R)-2,3-dimethyl-5-propan-2-ylcyclohexyl] 2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 124865387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).