1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone

C16H24N2O4S — CID 97461247

IUPAC1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2O[C@@H](COCc3csc(C)n3)CC[C@@H]21
InChIInChI=1S/C16H24N2O4S/c1-11-17-12(10-23-11)7-21-8-13-3-4-14-15(22-13)5-6-18(14)16(19)9-20-2/h10,13-15H,3-9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyRVCDLAODBINJCA-ILXRZTDVSA-N
MW340.45 g/mol
LogP1.76
Rot. Bonds6

About 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone

1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone (PubChem CID 97461247) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
PubChem CID97461247
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC[C@@H]2O[C@@H](COCc3csc(C)n3)CC[C@@H]21
InChIInChI=1S/C16H24N2O4S/c1-11-17-12(10-23-11)7-21-8-13-3-4-14-15(22-13)5-6-18(14)16(19)9-20-2/h10,13-15H,3-9H2,1-2H3/t13-,14+,15+/m1/s1
InChIKeyRVCDLAODBINJCA-ILXRZTDVSA-N
XLogP1.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone (CID 97461247) is 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone is COCC(=O)N1CC[C@@H]2O[C@@H](COCc3csc(C)n3)CC[C@@H]21.
What is the InChIKey of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
The InChIKey is RVCDLAODBINJCA-ILXRZTDVSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-11-17-12(10-23-11)7-21-8-13-3-4-14-15(22-13)5-6-18(14)16(19)9-20-2/h10,13-15H,3-9H2,1-2H3/t13-,14+,15+/m1/s1.
What are the key properties of 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone?
1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone has a molecular weight of 340.45 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-methoxyethanone is sourced from PubChem (CID 97461247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).