dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate

C23H32O5 — CID 101255786

IUPACdimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(C)c(C(=O)OC)c(C)c([C@H](CC(C)C)[C@H]2CCCC2=O)c1C
InChIInChI=1S/C23H32O5/c1-12(2)11-17(16-9-8-10-18(16)24)19-13(3)20(22(25)27-6)15(5)21(14(19)4)23(26)28-7/h12,16-17H,8-11H2,1-7H3/t16-,17-/m1/s1
InChIKeyAYZZDPASDGNHIO-IAGOWNOFSA-N
MW388.50 g/mol
LogP4.68
Rot. Bonds6

About dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate

dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate (PubChem CID 101255786) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate
PubChem CID101255786
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namedimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(C)c(C(=O)OC)c(C)c([C@H](CC(C)C)[C@H]2CCCC2=O)c1C
InChIInChI=1S/C23H32O5/c1-12(2)11-17(16-9-8-10-18(16)24)19-13(3)20(22(25)27-6)15(5)21(14(19)4)23(26)28-7/h12,16-17H,8-11H2,1-7H3/t16-,17-/m1/s1
InChIKeyAYZZDPASDGNHIO-IAGOWNOFSA-N
XLogP4.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate (CID 101255786) is dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate is COC(=O)c1c(C)c(C(=O)OC)c(C)c([C@H](CC(C)C)[C@H]2CCCC2=O)c1C.
What is the InChIKey of dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate?
The InChIKey is AYZZDPASDGNHIO-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H32O5/c1-12(2)11-17(16-9-8-10-18(16)24)19-13(3)20(22(25)27-6)15(5)21(14(19)4)23(26)28-7/h12,16-17H,8-11H2,1-7H3/t16-,17-/m1/s1.
What are the key properties of dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate?
dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate has a molecular weight of 388.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,4,6-trimethyl-5-[(1R)-3-methyl-1-[(1R)-2-oxocyclopentyl]butyl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 101255786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).