[(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

C15H19NO6 — CID 14602703

IUPAC[(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](NO)[C@H]2O1
InChIInChI=1S/C15H19NO6/c1-15(2)21-12-11(16-18)10(20-14(12)22-15)8-19-13(17)9-6-4-3-5-7-9/h3-7,10-12,14,16,18H,8H2,1-2H3/t10-,11-,12-,14-/m1/s1
InChIKeyRUDPCEWYAIZTRJ-HKUMRIAESA-N
MW309.32 g/mol
LogP1.07
Rot. Bonds4

About [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate

[(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (PubChem CID 14602703) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
PubChem CID14602703
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name[(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
SMILESCC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](NO)[C@H]2O1
InChIInChI=1S/C15H19NO6/c1-15(2)21-12-11(16-18)10(20-14(12)22-15)8-19-13(17)9-6-4-3-5-7-9/h3-7,10-12,14,16,18H,8H2,1-2H3/t10-,11-,12-,14-/m1/s1
InChIKeyRUDPCEWYAIZTRJ-HKUMRIAESA-N
XLogP1.07
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The IUPAC name of [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate (CID 14602703) is [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate.
What is the SMILES notation for [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The canonical SMILES for [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is CC1(C)O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](NO)[C@H]2O1.
What is the InChIKey of [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
The InChIKey is RUDPCEWYAIZTRJ-HKUMRIAESA-N. The full InChI is InChI=1S/C15H19NO6/c1-15(2)21-12-11(16-18)10(20-14(12)22-15)8-19-13(17)9-6-4-3-5-7-9/h3-7,10-12,14,16,18H,8H2,1-2H3/t10-,11-,12-,14-/m1/s1.
What are the key properties of [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate?
[(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate has a molecular weight of 309.32 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6R,6aR)-6-(hydroxyamino)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate is sourced from PubChem (CID 14602703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).