(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate

C16H19NO8 — CID 66742152

IUPAC(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
SMILESCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO8/c1-4-11-16(19,12-13(23-11)25-15(2,3)24-12)14(18)22-10-7-5-9(6-8-10)17(20)21/h5-8,11-13,19H,4H2,1-3H3/t11-,12+,13-,16+/m1/s1
InChIKeyJHWVCWRUKGVJGQ-IATRGZMQSA-N
MW353.33 g/mol
LogP1.52
Rot. Bonds4

About (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate

(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate (PubChem CID 66742152) has the molecular formula C16H19NO8 and a molecular weight of 353.33 g/mol. Its IUPAC name is (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
PubChem CID66742152
Molecular FormulaC16H19NO8
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate
SMILESCC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO8/c1-4-11-16(19,12-13(23-11)25-15(2,3)24-12)14(18)22-10-7-5-9(6-8-10)17(20)21/h5-8,11-13,19H,4H2,1-3H3/t11-,12+,13-,16+/m1/s1
InChIKeyJHWVCWRUKGVJGQ-IATRGZMQSA-N
XLogP1.52
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?
The IUPAC name of (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate (CID 66742152) is (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?
The canonical SMILES for (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate is CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?
The InChIKey is JHWVCWRUKGVJGQ-IATRGZMQSA-N. The full InChI is InChI=1S/C16H19NO8/c1-4-11-16(19,12-13(23-11)25-15(2,3)24-12)14(18)22-10-7-5-9(6-8-10)17(20)21/h5-8,11-13,19H,4H2,1-3H3/t11-,12+,13-,16+/m1/s1.
What are the key properties of (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate?
(4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate has a molecular weight of 353.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3aR,5R,6S,6aR)-5-ethyl-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6-carboxylate is sourced from PubChem (CID 66742152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).