(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole

C10H14Cl3NO2 — CID 163941558

IUPAC(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1[C@@H](C)C2N=C(C(Cl)(Cl)Cl)O[C@@H]2O[C@@H]1C
InChIInChI=1S/C10H14Cl3NO2/c1-4-5(2)7-8(15-6(4)3)16-9(14-7)10(11,12)13/h4-8H,1-3H3/t4?,5-,6-,7?,8+/m1/s1
InChIKeyRRKVAFIIDUXIGC-LYKGQIASSA-N
MW286.59 g/mol
LogP3.17
Rot. Bonds

About (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole

(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (PubChem CID 163941558) has the molecular formula C10H14Cl3NO2 and a molecular weight of 286.59 g/mol. Its IUPAC name is (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
PubChem CID163941558
Molecular FormulaC10H14Cl3NO2
Molecular Weight286.59 g/mol
Exact Mass285.01
IUPAC Name(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole
SMILESCC1[C@@H](C)C2N=C(C(Cl)(Cl)Cl)O[C@@H]2O[C@@H]1C
InChIInChI=1S/C10H14Cl3NO2/c1-4-5(2)7-8(15-6(4)3)16-9(14-7)10(11,12)13/h4-8H,1-3H3/t4?,5-,6-,7?,8+/m1/s1
InChIKeyRRKVAFIIDUXIGC-LYKGQIASSA-N
XLogP3.17
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.59
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The IUPAC name of (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole (CID 163941558) is (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole.
What is the SMILES notation for (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The canonical SMILES for (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole is CC1[C@@H](C)C2N=C(C(Cl)(Cl)Cl)O[C@@H]2O[C@@H]1C.
What is the InChIKey of (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
The InChIKey is RRKVAFIIDUXIGC-LYKGQIASSA-N. The full InChI is InChI=1S/C10H14Cl3NO2/c1-4-5(2)7-8(15-6(4)3)16-9(14-7)10(11,12)13/h4-8H,1-3H3/t4?,5-,6-,7?,8+/m1/s1.
What are the key properties of (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole?
(3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole has a molecular weight of 286.59 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7R)-5,6,7-trimethyl-2-(trichloromethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazole is sourced from PubChem (CID 163941558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).