[(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

C16H19NO8 — CID 21139888

IUPAC[(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
SMILESCO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3/t11-,12+,13-,15-/m1/s1
InChIKeyWUVXSEPTWRBAOY-QVHKTLOISA-N
MW353.33 g/mol
LogP1.64
Rot. Bonds4

About [(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

[(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 (PubChem CID 21139888) has the molecular formula C16H19NO8 and a molecular weight of 353.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID21139888
Molecular FormulaC16H19NO8
Molecular Weight353.33 g/mol
Exact Mass353.11
IUPAC Name[(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
SMILESCO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3/t11-,12+,13-,15-/m1/s1
InChIKeyWUVXSEPTWRBAOY-QVHKTLOISA-N
XLogP1.64
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.64
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'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(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?
The InChIKey is WUVXSEPTWRBAOY-QVHKTLOISA-N. The full InChI is InChI=1S/C16H19NO8/c1-16(2)22-8-11-12(25-16)13(15(21-3)23-11)24-14(18)9-4-6-10(7-5-9)17(19)20/h4-7,11-13,15H,8H2,1-3H3/t11-,12+,13-,15-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 353.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 21139888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).