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

C9H15NO3 — CID 158379552

IUPAC(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1CC2C(OC(=O)N2C)[C@H](C)O1
InChIInChI=1S/C9H15NO3/c1-5-4-7-8(6(2)12-5)13-9(11)10(7)3/h5-8H,4H2,1-3H3/t5-,6+,7?,8?/m1/s1
InChIKeyGVPTXUJESVUFSZ-NYOFMCRDSA-N
MW185.22 g/mol
LogP1.00
Rot. Bonds

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

(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 158379552) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
PubChem CID158379552
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1CC2C(OC(=O)N2C)[C@H](C)O1
InChIInChI=1S/C9H15NO3/c1-5-4-7-8(6(2)12-5)13-9(11)10(7)3/h5-8H,4H2,1-3H3/t5-,6+,7?,8?/m1/s1
InChIKeyGVPTXUJESVUFSZ-NYOFMCRDSA-N
XLogP1.00
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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
(3aR,7R)-7-iodo-3-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 102179986
1-methyl-5-(3-methyloxiran-2-yl)pyrrolidin-2-one
CID 163644073
(7S,9S)-3,5,7,9-tetramethyl-4,5a,6,7,9,9a-hexahydropyrano[4,3-f][1,2,3,5]oxathiadiazepine 2,2-dioxide
CID 59736633
1,6,8-trimethyl-2,5a,6,8,9,9a-hexahydropyrano[4,3-f][1,3,5]dioxazepine
CID 59736604
1-(2,5-dimethyloxolan-3-yl)-3-methylpiperidin-4-one
CID 130964873
3-bromo-1-(2,5-dimethyloxolan-3-yl)piperidin-2-one
CID 130992749
(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
(3aS,6aR)-3-methyl-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 99976665
[(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
2,5-dimethyl-3-propan-2-yloxolane
CID 164557696
(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

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one (CID 158379552) is (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is C[C@@H]1CC2C(OC(=O)N2C)[C@H](C)O1.
What is the InChIKey of (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is GVPTXUJESVUFSZ-NYOFMCRDSA-N. The full InChI is InChI=1S/C9H15NO3/c1-5-4-7-8(6(2)12-5)13-9(11)10(7)3/h5-8H,4H2,1-3H3/t5-,6+,7?,8?/m1/s1.
What are the key properties of (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one?
(4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 185.22 g/mol, XLogP of 1.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-1,4,6-trimethyl-4,6,7,7a-tetrahydro-3aH-pyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 158379552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).