[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate

C18H23NO6 — CID 11302525

IUPAC[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
SMILESCC[C@@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)COC2(CCCCC2)O1
InChIInChI=1S/C18H23NO6/c1-2-17(13-24-18(25-17)10-4-3-5-11-18)12-23-16(20)14-6-8-15(9-7-14)19(21)22/h6-9H,2-5,10-13H2,1H3/t17-/m1/s1
InChIKeyNKKGPTJJVZTNID-QGZVFWFLSA-N
MW349.38 g/mol
LogP3.61
Rot. Bonds5

About [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate

[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate (PubChem CID 11302525) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
PubChem CID11302525
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
SMILESCC[C@@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)COC2(CCCCC2)O1
InChIInChI=1S/C18H23NO6/c1-2-17(13-24-18(25-17)10-4-3-5-11-18)12-23-16(20)14-6-8-15(9-7-14)19(21)22/h6-9H,2-5,10-13H2,1H3/t17-/m1/s1
InChIKeyNKKGPTJJVZTNID-QGZVFWFLSA-N
XLogP3.61
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(1R,7R)-1,7-dimethyl-2,6-dioxa-10-azoniatricyclo[5.2.1.04,10]decan-4-yl]methyl 4-nitrobenzoate
CID 7298319
[(2S,3R)-3-cyclohexyl-2,3-dimethyloxiran-2-yl]methyl 4-nitrobenzoate
CID 15316615
[(1S,4S)-4-[(4-nitrobenzoyl)oxymethyl]-1-bicyclo[2.1.0]pentanyl]methyl 4-nitrobenzoate
CID 98554477
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
acetyloxymethyl 4-nitrobenzoate
CID 141015778
bis[(11-methyl-9,13-dioxa-21-azatrispiro[5.1.58.1.515.16]henicosan-11-yl)methyl] benzene-1,4-dicarboxylate
CID 145238067
2-oxobutyl 4-nitrobenzoate
CID 121296257
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
[2-(azepan-1-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2428827

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate (CID 11302525) is [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate is CC[C@@]1(COC(=O)c2ccc([N+](=O)[O-])cc2)COC2(CCCCC2)O1.
What is the InChIKey of [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate?
The InChIKey is NKKGPTJJVZTNID-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23NO6/c1-2-17(13-24-18(25-17)10-4-3-5-11-18)12-23-16(20)14-6-8-15(9-7-14)19(21)22/h6-9H,2-5,10-13H2,1H3/t17-/m1/s1.
What are the key properties of [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate?
[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate has a molecular weight of 349.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 11302525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).