1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one

C13H21NO6 — CID 86588181

IUPAC1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one
SMILESCCC(=O)CC(=NO)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21NO6/c1-5-7(15)6-8(14-16)9-10-11(12(17-4)18-9)20-13(2,3)19-10/h9-12,16H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyNHMPBWJFSNZZLO-DDHJBXDOSA-N
MW287.31 g/mol
LogP1.08
Rot. Bonds5

About 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one

1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one (PubChem CID 86588181) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one.

Molecular Properties

Compound Name1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one
PubChem CID86588181
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one
SMILESCCC(=O)CC(=NO)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C13H21NO6/c1-5-7(15)6-8(14-16)9-10-11(12(17-4)18-9)20-13(2,3)19-10/h9-12,16H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1
InChIKeyNHMPBWJFSNZZLO-DDHJBXDOSA-N
XLogP1.08
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one?
The IUPAC name of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one (CID 86588181) is 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one.
What is the SMILES notation for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one?
The canonical SMILES for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one is CCC(=O)CC(=NO)[C@H]1O[C@@H](OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one?
The InChIKey is NHMPBWJFSNZZLO-DDHJBXDOSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-7(15)6-8(14-16)9-10-11(12(17-4)18-9)20-13(2,3)19-10/h9-12,16H,5-6H2,1-4H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one?
1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one has a molecular weight of 287.31 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1-hydroxyiminopentan-3-one is sourced from PubChem (CID 86588181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).