(3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

C10H17NO4 — CID 131848974

IUPAC(3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCO[C@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C
InChIInChI=1S/C10H17NO4/c1-4-13-9-8-7(5-6(2)14-9)11(3)10(12)15-8/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyMFDTYKHQGITNLB-XAVMHZPKSA-N
MW215.25 g/mol
LogP0.98
Rot. Bonds2

About (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one

(3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 131848974) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID131848974
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESCCO[C@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C
InChIInChI=1S/C10H17NO4/c1-4-13-9-8-7(5-6(2)14-9)11(3)10(12)15-8/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1
InChIKeyMFDTYKHQGITNLB-XAVMHZPKSA-N
XLogP0.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 158379552
(3aR)-N,1,6-trimethyl-4-propan-2-yloxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-imine
CID 156561109
[(1R,2R,5R,6R,7S,8R,9R,11R,15R)-8-[[(3aR,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-6-hydroxy-1,5,7,9,11,13-hexamethyl-4,17-dioxo-3,16,18-trioxa-13-azabicyclo[13.3.0]octadecan-9-yl] acetate
CID 140895421
(1R,2R,5R,6S,7S,8R,9R,11S,13R,14R)-8-[[(3aR,4S,6R,7aS)-1,6-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-4-yl]oxy]-2-ethyl-11-fluoro-9-hydroxy-6-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-1,5,7,9,11,13-hexamethyl-3,15,17-trioxabicyclo[12.3.0]heptadecane-4,12,16-trione
CID 42632202
5-(3-ethoxyoxiran-2-yl)-1-methylpyrazolidine
CID 123816568
(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179986
(2R,3S)-2,3-diethoxyoxirane
CID 10701862
1-[(2R,4S,5S)-5-ethoxy-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 15227901
(2S,3R,5S,6S)-2,3,5,6-tetraethoxy-4-methyloxane
CID 162134537
(3aS,4R,6S,7aS)-4-ethyl-1-heptyl-6-methoxy-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
CID 101381520
1-methyl-5-(3-methyloxiran-2-yl)pyrrolidin-2-one
CID 163644073
2-ethoxy-1,3-dioxane-4,6-dione
CID 53405380

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 131848974) is (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is CCO[C@H]1O[C@H](C)C[C@H]2[C@H]1OC(=O)N2C.
What is the InChIKey of (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is MFDTYKHQGITNLB-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H17NO4/c1-4-13-9-8-7(5-6(2)14-9)11(3)10(12)15-8/h6-9H,4-5H2,1-3H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 215.25 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6R,7aS)-4-ethoxy-1,6-dimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 131848974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).