[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C13H19NO3S — CID 173053460

IUPAC[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESC=CCCC1=N[C@@H]2CC[C@H](COC(C)=O)O[C@@H]2S1
InChIInChI=1S/C13H19NO3S/c1-3-4-5-12-14-11-7-6-10(8-16-9(2)15)17-13(11)18-12/h3,10-11,13H,1,4-8H2,2H3/t10-,11-,13-/m1/s1
InChIKeyKSJYNNXTNLLVCT-NQBHXWOUSA-N
MW269.37 g/mol
LogP2.53
Rot. Bonds5

About [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 173053460) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID173053460
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESC=CCCC1=N[C@@H]2CC[C@H](COC(C)=O)O[C@@H]2S1
InChIInChI=1S/C13H19NO3S/c1-3-4-5-12-14-11-7-6-10(8-16-9(2)15)17-13(11)18-12/h3,10-11,13H,1,4-8H2,2H3/t10-,11-,13-/m1/s1
InChIKeyKSJYNNXTNLLVCT-NQBHXWOUSA-N
XLogP2.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(E)-pent-3-enyl]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 143636904
[(5R)-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173098274
(2-prop-2-enylimino-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl)methyl acetate
CID 137247779
(5,6-dimethyloxan-2-yl)methyl acetate
CID 164565040
[(5R,6S,7R)-6,7-diacetyloxy-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153255
[(5R,6S,7R)-6,7-diacetyloxy-2-butyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153267
[(5R)-2-(2,2-difluoroethylimino)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 173053548
ethane;(5-propan-2-yloxolan-2-yl)methyl acetate
CID 142391715
3-[5-(acetyloxymethyl)oxolan-2-yl]prop-2-enoic acid
CID 175935617
1-[5-(acetyloxymethyl)oxolan-2-yl]ethenyl 2-methylprop-2-enoate
CID 67891878
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
[(3S,4R,6S)-3,4,5-triacetyloxy-6-but-3-enyloxan-2-yl]methyl acetate
CID 59237831

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 173053460) is [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is C=CCCC1=N[C@@H]2CC[C@H](COC(C)=O)O[C@@H]2S1.
What is the InChIKey of [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is KSJYNNXTNLLVCT-NQBHXWOUSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-4-5-12-14-11-7-6-10(8-16-9(2)15)17-13(11)18-12/h3,10-11,13H,1,4-8H2,2H3/t10-,11-,13-/m1/s1.
What are the key properties of [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 269.37 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7aR)-2-but-3-enyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 173053460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).