N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide

C12H18F3NO6 — CID 134879216

IUPACN-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide
SMILESCO[C@H]1O[C@H](C)[C@@H](N(O)C(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18F3NO6/c1-5-6(16(18)10(17)12(13,14)15)7-8(9(19-4)20-5)22-11(2,3)21-7/h5-9,18H,1-4H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyXOSAVNHBDGZOFQ-ZEBDFXRSSA-N
MW329.27 g/mol
LogP1.05
Rot. Bonds2

About N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide

N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide (PubChem CID 134879216) has the molecular formula C12H18F3NO6 and a molecular weight of 329.27 g/mol. Its IUPAC name is N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide.

Molecular Properties

Compound NameN-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide
PubChem CID134879216
Molecular FormulaC12H18F3NO6
Molecular Weight329.27 g/mol
Exact Mass329.11
IUPAC NameN-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide
SMILESCO[C@H]1O[C@H](C)[C@@H](N(O)C(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18F3NO6/c1-5-6(16(18)10(17)12(13,14)15)7-8(9(19-4)20-5)22-11(2,3)21-7/h5-9,18H,1-4H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyXOSAVNHBDGZOFQ-ZEBDFXRSSA-N
XLogP1.05
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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 N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide?
The IUPAC name of N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide (CID 134879216) is N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide.
What is the SMILES notation for N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide?
The canonical SMILES for N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide is CO[C@H]1O[C@H](C)[C@@H](N(O)C(=O)C(F)(F)F)[C@@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide?
The InChIKey is XOSAVNHBDGZOFQ-ZEBDFXRSSA-N. The full InChI is InChI=1S/C12H18F3NO6/c1-5-6(16(18)10(17)12(13,14)15)7-8(9(19-4)20-5)22-11(2,3)21-7/h5-9,18H,1-4H3/t5-,6-,7+,8-,9+/m1/s1.
What are the key properties of N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide?
N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide has a molecular weight of 329.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,6R,7R,7aS)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoro-N-hydroxyacetamide is sourced from PubChem (CID 134879216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).