(3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole

C9H17NO2 — CID 70313279

IUPAC(3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole
SMILESC[C@@H]1OCC[C@]2(C)OCN(C)[C@H]12
InChIInChI=1S/C9H17NO2/c1-7-8-9(2,4-5-11-7)12-6-10(8)3/h7-8H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyRUKLCPMYKMOHLF-YIZRAAEISA-N
MW171.24 g/mol
LogP0.84
Rot. Bonds

About (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole

(3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole (PubChem CID 70313279) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole
PubChem CID70313279
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole
SMILESC[C@@H]1OCC[C@]2(C)OCN(C)[C@H]12
InChIInChI=1S/C9H17NO2/c1-7-8-9(2,4-5-11-7)12-6-10(8)3/h7-8H,4-6H2,1-3H3/t7-,8+,9-/m0/s1
InChIKeyRUKLCPMYKMOHLF-YIZRAAEISA-N
XLogP0.84
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole with MolForge

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Related Compounds

4,5-dimethyl-1,6-dioxaspiro[2.5]octane;ethane
CID 142311739
3,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole;3-[dimethylphosphoryl(methyl)amino]-2,4,6-trimethyloxan-4-ol
CID 159408769
3,4-dimethyl-2,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazole
CID 143275634
(3R,4R)-2,4-dimethyloxane-3,4-diol
CID 89038493
(3R)-2,3-dimethyl-1,4-dioxane
CID 134576356
ethane;(2R)-2,3,4-trimethylmorpholine
CID 143986046
(2R,3R)-2,3-dimethyl-1,4-oxathiane
CID 13291412
(2S,3R,4S)-3-(dimethylamino)-2,4-dimethyloxan-4-ol
CID 67573931
(4R)-4-methoxy-2,4-dimethyloxan-3-ol
CID 89038479
N,4,6,7a-tetramethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazol-3-amine;ethane
CID 143572471
(2R,3R)-3-ethyl-2,4-dimethylmorpholine
CID 118134338
(2,6-dimethyl-1,7-dioxaspiro[4.4]nonan-2-yl)methanamine
CID 130583877

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole?
The IUPAC name of (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole (CID 70313279) is (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole.
What is the SMILES notation for (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole?
The canonical SMILES for (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole is C[C@@H]1OCC[C@]2(C)OCN(C)[C@H]12.
What is the InChIKey of (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole?
The InChIKey is RUKLCPMYKMOHLF-YIZRAAEISA-N. The full InChI is InChI=1S/C9H17NO2/c1-7-8-9(2,4-5-11-7)12-6-10(8)3/h7-8H,4-6H2,1-3H3/t7-,8+,9-/m0/s1.
What are the key properties of (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole?
(3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole has a molecular weight of 171.24 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-3,4,7a-trimethyl-3a,4,6,7-tetrahydro-2H-pyrano[3,4-d][1,3]oxazole is sourced from PubChem (CID 70313279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).