[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

C20H27NO8S — CID 24653200

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H27NO8S/c1-12(2)15-7-5-13(3)9-17(15)29-19(22)11-28-20(23)14-6-8-18(30(4,26)27)16(10-14)21(24)25/h6,8,10,12-13,15,17H,5,7,9,11H2,1-4H3
InChIKeyATWQAAQIKJQUBD-UHFFFAOYSA-N
MW441.50 g/mol
LogP3.16
Rot. Bonds7

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (PubChem CID 24653200) has the molecular formula C20H27NO8S and a molecular weight of 441.50 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
PubChem CID24653200
Molecular FormulaC20H27NO8S
Molecular Weight441.50 g/mol
Exact Mass441.15
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C20H27NO8S/c1-12(2)15-7-5-13(3)9-17(15)29-19(22)11-28-20(23)14-6-8-18(30(4,26)27)16(10-14)21(24)25/h6,8,10,12-13,15,17H,5,7,9,11H2,1-4H3
InChIKeyATWQAAQIKJQUBD-UHFFFAOYSA-N
XLogP3.16
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
(2-oxo-2-propan-2-yloxyethyl) 4-methylsulfonyl-3-nitrobenzoate
CID 27026883
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 51672581
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate (CID 24653200) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)C1.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
The InChIKey is ATWQAAQIKJQUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO8S/c1-12(2)15-7-5-13(3)9-17(15)29-19(22)11-28-20(23)14-6-8-18(30(4,26)27)16(10-14)21(24)25/h6,8,10,12-13,15,17H,5,7,9,11H2,1-4H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate has a molecular weight of 441.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate is sourced from PubChem (CID 24653200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).