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

C18H30N2O3 — CID 98777527

IUPAC(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc(C)c1CN1CC[C@@H]2O[C@@H](COCC(C)C)CC[C@@H]21
InChIInChI=1S/C18H30N2O3/c1-12(2)10-21-11-15-5-6-17-18(22-15)7-8-20(17)9-16-13(3)19-23-14(16)4/h12,15,17-18H,5-11H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyHNSKDONTTVAOKV-NJAFHUGGSA-N
MW322.45 g/mol
LogP3.09
Rot. Bonds6

About (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 98777527) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID98777527
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc(C)c1CN1CC[C@@H]2O[C@@H](COCC(C)C)CC[C@@H]21
InChIInChI=1S/C18H30N2O3/c1-12(2)10-21-11-15-5-6-17-18(22-15)7-8-20(17)9-16-13(3)19-23-14(16)4/h12,15,17-18H,5-11H2,1-4H3/t15-,17+,18+/m1/s1
InChIKeyHNSKDONTTVAOKV-NJAFHUGGSA-N
XLogP3.09
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 98777527) is (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1noc(C)c1CN1CC[C@@H]2O[C@@H](COCC(C)C)CC[C@@H]21.
What is the InChIKey of (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is HNSKDONTTVAOKV-NJAFHUGGSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-12(2)10-21-11-15-5-6-17-18(22-15)7-8-20(17)9-16-13(3)19-23-14(16)4/h12,15,17-18H,5-11H2,1-4H3/t15-,17+,18+/m1/s1.
What are the key properties of (3aS,5R,7aS)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-(2-methylpropoxymethyl)-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-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 322.45 g/mol, XLogP of 3.09, 6 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-(2-methylpropoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 98777527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).