bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C27H41NO6 — CID 124720699

IUPACbis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H41NO6/c1-8-28(9-2)20-12-10-19(11-13-20)22-23(25(30)33-15-17(3)4)21(29)14-27(7,32)24(22)26(31)34-16-18(5)6/h10-13,17-18,22-24,32H,8-9,14-16H2,1-7H3/t22-,23-,24+,27+/m1/s1
InChIKeyLLYCKJVJWFLVCN-INADMSBESA-N
MW475.63 g/mol
LogP3.97
Rot. Bonds10

About bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 124720699) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID124720699
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Namebis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H41NO6/c1-8-28(9-2)20-12-10-19(11-13-20)22-23(25(30)33-15-17(3)4)21(29)14-27(7,32)24(22)26(31)34-16-18(5)6/h10-13,17-18,22-24,32H,8-9,14-16H2,1-7H3/t22-,23-,24+,27+/m1/s1
InChIKeyLLYCKJVJWFLVCN-INADMSBESA-N
XLogP3.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-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 bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 124720699) is bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCN(CC)c1ccc([C@@H]2[C@H](C(=O)OCC(C)C)C(=O)C[C@](C)(O)[C@@H]2C(=O)OCC(C)C)cc1.
What is the InChIKey of bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is LLYCKJVJWFLVCN-INADMSBESA-N. The full InChI is InChI=1S/C27H41NO6/c1-8-28(9-2)20-12-10-19(11-13-20)22-23(25(30)33-15-17(3)4)21(29)14-27(7,32)24(22)26(31)34-16-18(5)6/h10-13,17-18,22-24,32H,8-9,14-16H2,1-7H3/t22-,23-,24+,27+/m1/s1.
What are the key properties of bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 475.63 g/mol, XLogP of 3.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 124720699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).