(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C13H19NO3 — CID 124794268

IUPAC(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@@H]1CN(Cc2ccco2)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C13H19NO3/c1-15-12-9-14(8-10-4-2-6-16-10)11-5-3-7-17-13(11)12/h2,4,6,11-13H,3,5,7-9H2,1H3/t11-,12+,13+/m0/s1
InChIKeyZNTYAQLJCPEICO-YNEHKIRRSA-N
MW237.30 g/mol
LogP1.66
Rot. Bonds3

About (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 124794268) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID124794268
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCO[C@@H]1CN(Cc2ccco2)[C@H]2CCCO[C@@H]12
InChIInChI=1S/C13H19NO3/c1-15-12-9-14(8-10-4-2-6-16-10)11-5-3-7-17-13(11)12/h2,4,6,11-13H,3,5,7-9H2,1H3/t11-,12+,13+/m0/s1
InChIKeyZNTYAQLJCPEICO-YNEHKIRRSA-N
XLogP1.66
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 124794268) is (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is CO[C@@H]1CN(Cc2ccco2)[C@H]2CCCO[C@@H]12.
What is the InChIKey of (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is ZNTYAQLJCPEICO-YNEHKIRRSA-N. The full InChI is InChI=1S/C13H19NO3/c1-15-12-9-14(8-10-4-2-6-16-10)11-5-3-7-17-13(11)12/h2,4,6,11-13H,3,5,7-9H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 237.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aS)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 124794268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).