methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate

C22H35NO4 — CID 58860995

IUPACmethyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](CCCC2CCCCC2)CC(=O)C(C)(C)C)oc1C
InChIInChI=1S/C22H35NO4/c1-15-19(21(25)26-5)23-20(27-15)17(14-18(24)22(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17H,6-14H2,1-5H3/t17-/m1/s1
InChIKeyYEJJBXSYTDWLAM-QGZVFWFLSA-N
MW377.53 g/mol
LogP5.61
Rot. Bonds8

About methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate

methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate (PubChem CID 58860995) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate
PubChem CID58860995
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Namemethyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1nc([C@H](CCCC2CCCCC2)CC(=O)C(C)(C)C)oc1C
InChIInChI=1S/C22H35NO4/c1-15-19(21(25)26-5)23-20(27-15)17(14-18(24)22(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17H,6-14H2,1-5H3/t17-/m1/s1
InChIKeyYEJJBXSYTDWLAM-QGZVFWFLSA-N
XLogP5.61
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate (CID 58860995) is methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate is COC(=O)c1nc([C@H](CCCC2CCCCC2)CC(=O)C(C)(C)C)oc1C.
What is the InChIKey of methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is YEJJBXSYTDWLAM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H35NO4/c1-15-19(21(25)26-5)23-20(27-15)17(14-18(24)22(2,3)4)13-9-12-16-10-7-6-8-11-16/h16-17H,6-14H2,1-5H3/t17-/m1/s1.
What are the key properties of methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate?
methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4R)-1-cyclohexyl-7,7-dimethyl-6-oxooctan-4-yl]-5-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 58860995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).