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

C12H18F3NO5 — CID 11130786

IUPACN-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@@H]1O[C@@H](C)[C@@H](NC(=O)C(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18F3NO5/c1-5-6(16-10(17)12(13,14)15)7-8(9(18-4)19-5)21-11(2,3)20-7/h5-9H,1-4H3,(H,16,17)/t5-,6+,7+,8+,9+/m0/s1
InChIKeyGXBLLXHEKURTPR-XDQCBXAXSA-N
MW313.27 g/mol
LogP0.94
Rot. Bonds2

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

N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide (PubChem CID 11130786) has the molecular formula C12H18F3NO5 and a molecular weight of 313.27 g/mol. Its IUPAC name is N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
PubChem CID11130786
Molecular FormulaC12H18F3NO5
Molecular Weight313.27 g/mol
Exact Mass313.11
IUPAC NameN-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
SMILESCO[C@@H]1O[C@@H](C)[C@@H](NC(=O)C(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18F3NO5/c1-5-6(16-10(17)12(13,14)15)7-8(9(18-4)19-5)21-11(2,3)20-7/h5-9H,1-4H3,(H,16,17)/t5-,6+,7+,8+,9+/m0/s1
InChIKeyGXBLLXHEKURTPR-XDQCBXAXSA-N
XLogP0.94
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide (CID 11130786) is N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide is CO[C@@H]1O[C@@H](C)[C@@H](NC(=O)C(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
The InChIKey is GXBLLXHEKURTPR-XDQCBXAXSA-N. The full InChI is InChI=1S/C12H18F3NO5/c1-5-6(16-10(17)12(13,14)15)7-8(9(18-4)19-5)21-11(2,3)20-7/h5-9H,1-4H3,(H,16,17)/t5-,6+,7+,8+,9+/m0/s1.
What are the key properties of N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide?
N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide has a molecular weight of 313.27 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4R,6S,7R,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11130786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).