(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C16H26N2O3 — CID 98777524

IUPAC(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1
InChIInChI=1S/C16H26N2O3/c1-4-19-10-13-5-6-15-16(20-13)7-8-18(15)9-14-11(2)17-21-12(14)3/h13,15-16H,4-10H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyVAUHOWLAXWIMEE-KBMXLJTQSA-N
MW294.39 g/mol
LogP2.45
Rot. Bonds5

About (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 98777524) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID98777524
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1
InChIInChI=1S/C16H26N2O3/c1-4-19-10-13-5-6-15-16(20-13)7-8-18(15)9-14-11(2)17-21-12(14)3/h13,15-16H,4-10H2,1-3H3/t13-,15+,16+/m1/s1
InChIKeyVAUHOWLAXWIMEE-KBMXLJTQSA-N
XLogP2.45
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-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,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 98777524) is (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CCOC[C@H]1CC[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1.
What is the InChIKey of (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is VAUHOWLAXWIMEE-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-4-19-10-13-5-6-15-16(20-13)7-8-18(15)9-14-11(2)17-21-12(14)3/h13,15-16H,4-10H2,1-3H3/t13-,15+,16+/m1/s1.
What are the key properties of (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 294.39 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(ethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 98777524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).