[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate

C19H23NO6 — CID 134845532

IUPAC[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
SMILESC=CC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H23NO6/c1-2-6-16(17-13-24-19(26-17)11-4-3-5-12-19)25-18(21)14-7-9-15(10-8-14)20(22)23/h2,7-10,16-17H,1,3-6,11-13H2/t16-,17-/m1/s1
InChIKeyAPCZKLVMWBFJQH-IAGOWNOFSA-N
MW361.39 g/mol
LogP3.77
Rot. Bonds6

About [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate

[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate (PubChem CID 134845532) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
PubChem CID134845532
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
SMILESC=CC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C19H23NO6/c1-2-6-16(17-13-24-19(26-17)11-4-3-5-12-19)25-18(21)14-7-9-15(10-8-14)20(22)23/h2,7-10,16-17H,1,3-6,11-13H2/t16-,17-/m1/s1
InChIKeyAPCZKLVMWBFJQH-IAGOWNOFSA-N
XLogP3.77
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
CID 11110440
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
[(2S,3S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-methyl-1-oxohex-5-en-3-yl] benzoate
CID 53495956
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809
[(2R,3R,4S)-3-benzoyloxy-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-1,4-dihydroxybutan-2-yl] benzoate
CID 124837271
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
CID 138675109
[(3S)-3-ethyl-1,4-dioxaspiro[4.5]decan-3-yl]methyl 4-nitrobenzoate
CID 11302525
[(E,1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexadec-2-enyl] benzoate
CID 11155967

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate?
The IUPAC name of [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate (CID 134845532) is [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate.
What is the SMILES notation for [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate?
The canonical SMILES for [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate is C=CC[C@@H](OC(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate?
The InChIKey is APCZKLVMWBFJQH-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H23NO6/c1-2-6-16(17-13-24-19(26-17)11-4-3-5-12-19)25-18(21)14-7-9-15(10-8-14)20(22)23/h2,7-10,16-17H,1,3-6,11-13H2/t16-,17-/m1/s1.
What are the key properties of [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate?
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate has a molecular weight of 361.39 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate is sourced from PubChem (CID 134845532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).