(3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one

C7H9NO3 — CID 102397144

IUPAC(3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1OC=C[C@@H]2NC(=O)O[C@@H]21
InChIInChI=1S/C7H9NO3/c1-4-6-5(2-3-10-4)8-7(9)11-6/h2-6H,1H3,(H,8,9)/t4-,5-,6+/m0/s1
InChIKeyPBCSCRYLYHHDPF-HCWXCVPCSA-N
MW155.15 g/mol
LogP0.40
Rot. Bonds

About (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one

(3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one (PubChem CID 102397144) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
PubChem CID102397144
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one
SMILESC[C@@H]1OC=C[C@@H]2NC(=O)O[C@@H]21
InChIInChI=1S/C7H9NO3/c1-4-6-5(2-3-10-4)8-7(9)11-6/h2-6H,1H3,(H,8,9)/t4-,5-,6+/m0/s1
InChIKeyPBCSCRYLYHHDPF-HCWXCVPCSA-N
XLogP0.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(4R,5S,6R)-4,5,6-trimethyl-1,3-oxazinan-2-one
CID 23246426
(3aS,6aR)-3,3a,6,6a-tetrahydrocyclopenta[d][1,3]oxazol-2-one
CID 101213262
4-methoxy-2,3-dimethyl-3,4-dihydro-2H-pyran
CID 147708709
5-cyclohexyl-4-methyl-1,3-oxazolidin-2-one
CID 44558834
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
(4S,5S)-4-ethyl-5-methyl-1,3-oxazolidin-2-one
CID 641518
(4R,5S)-4-ethyl-5-methyl-1,3-oxazolidin-2-one
CID 11147728
(3aR,7aS)-7-methyl-3a,4,5,6,7,7a-hexahydro-3H-[1,3]oxazolo[4,5-c]pyridin-2-one
CID 69029227
(4S,5S)-4-ethenyl-5-methyl-1,3-oxazolidin-2-one
CID 130984881

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one (CID 102397144) is (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one is C[C@@H]1OC=C[C@@H]2NC(=O)O[C@@H]21.
What is the InChIKey of (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
The InChIKey is PBCSCRYLYHHDPF-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H9NO3/c1-4-6-5(2-3-10-4)8-7(9)11-6/h2-6H,1H3,(H,8,9)/t4-,5-,6+/m0/s1.
What are the key properties of (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one?
(3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one has a molecular weight of 155.15 g/mol, XLogP of 0.40, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aS)-4-methyl-1,3a,4,7a-tetrahydropyrano[4,3-d][1,3]oxazol-2-one is sourced from PubChem (CID 102397144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).