1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate

C17H21NO7 — CID 138675109

IUPAC1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
SMILESCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C17H21NO7/c1-4-12(13-9-14-16(23-13)25-17(2,3)24-14)22-15(19)10-5-7-11(8-6-10)18(20)21/h5-8,12-14,16H,4,9H2,1-3H3/t12?,13-,14+,16+/m0/s1
InChIKeyMZJKVEBVZOIEPN-PMLFPYOBSA-N
MW351.36 g/mol
LogP2.80
Rot. Bonds5

About 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate

1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate (PubChem CID 138675109) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate.

Molecular Properties

Compound Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
PubChem CID138675109
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate
SMILESCCC(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1
InChIInChI=1S/C17H21NO7/c1-4-12(13-9-14-16(23-13)25-17(2,3)24-14)22-15(19)10-5-7-11(8-6-10)18(20)21/h5-8,12-14,16H,4,9H2,1-3H3/t12?,13-,14+,16+/m0/s1
InChIKeyMZJKVEBVZOIEPN-PMLFPYOBSA-N
XLogP2.80
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate with MolForge

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Related Compounds

pentan-3-yl 4-nitrobenzoate
CID 91720901
butan-2-yl 4-nitrobenzoate
CID 591695
[(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
[(2S)-2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethyl] acetate
CID 15736637
[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] 4-nitrobenzoate
CID 134845532
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
2-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
CID 71154280
(2S)-2-(4-nitrobenzoyl)oxyhexanoic acid
CID 71382838
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
[(Z,1S,5S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-phenylmethoxyhex-3-enyl] 4-nitrobenzoate
CID 10647423
[(4S)-hept-1-en-4-yl] 4-nitrobenzoate
CID 10106809

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate?
The IUPAC name of 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) is 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate.
What is the SMILES notation for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate?
The canonical SMILES for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate is CCC(OC(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]2OC(C)(C)O[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate?
The InChIKey is MZJKVEBVZOIEPN-PMLFPYOBSA-N. The full InChI is InChI=1S/C17H21NO7/c1-4-12(13-9-14-16(23-13)25-17(2,3)24-14)22-15(19)10-5-7-11(8-6-10)18(20)21/h5-8,12-14,16H,4,9H2,1-3H3/t12?,13-,14+,16+/m0/s1.
What are the key properties of 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate?
1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate has a molecular weight of 351.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propyl 4-nitrobenzoate is sourced from PubChem (CID 138675109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).