(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C16H26N2O3S — CID 98777486

IUPAC(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOCCN1CC[C@@H]2O[C@H](COCc3csc(C)n3)CC[C@@H]21
InChIInChI=1S/C16H26N2O3S/c1-12-17-13(11-22-12)9-20-10-14-3-4-15-16(21-14)5-6-18(15)7-8-19-2/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyFYLIPTCNVPLFHJ-JYJNAYRXSA-N
MW326.46 g/mol
LogP2.24
Rot. Bonds7

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

(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 98777486) has the molecular formula C16H26N2O3S and a molecular weight of 326.46 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID98777486
Molecular FormulaC16H26N2O3S
Molecular Weight326.46 g/mol
Exact Mass326.17
IUPAC Name(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCOCCN1CC[C@@H]2O[C@H](COCc3csc(C)n3)CC[C@@H]21
InChIInChI=1S/C16H26N2O3S/c1-12-17-13(11-22-12)9-20-10-14-3-4-15-16(21-14)5-6-18(15)7-8-19-2/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-/m0/s1
InChIKeyFYLIPTCNVPLFHJ-JYJNAYRXSA-N
XLogP2.24
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 98777486) is (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is COCCN1CC[C@@H]2O[C@H](COCc3csc(C)n3)CC[C@@H]21.
What is the InChIKey of (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is FYLIPTCNVPLFHJ-JYJNAYRXSA-N. The full InChI is InChI=1S/C16H26N2O3S/c1-12-17-13(11-22-12)9-20-10-14-3-4-15-16(21-14)5-6-18(15)7-8-19-2/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 326.46 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-(2-methoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 98777486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).