(3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

C14H19NO3 — CID 10879501

IUPAC(3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESCO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-16-12-9-18-13-11(8-17-14(12)13)15-7-10-5-3-2-4-6-10/h2-6,11-15H,7-9H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyUIOKHGTWDJNKGG-IGQOVBAYSA-N
MW249.31 g/mol
LogP0.96
Rot. Bonds4

About (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine

(3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (PubChem CID 10879501) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.

Molecular Properties

Compound Name(3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
PubChem CID10879501
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
SMILESCO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1
InChIInChI=1S/C14H19NO3/c1-16-12-9-18-13-11(8-17-14(12)13)15-7-10-5-3-2-4-6-10/h2-6,11-15H,7-9H2,1H3/t11-,12-,13+,14+/m0/s1
InChIKeyUIOKHGTWDJNKGG-IGQOVBAYSA-N
XLogP0.96
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The IUPAC name of (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine (CID 10879501) is (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine.
What is the SMILES notation for (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The canonical SMILES for (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is CO[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2NCc1ccccc1.
What is the InChIKey of (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
The InChIKey is UIOKHGTWDJNKGG-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-16-12-9-18-13-11(8-17-14(12)13)15-7-10-5-3-2-4-6-10/h2-6,11-15H,7-9H2,1H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine?
(3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine has a molecular weight of 249.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S,6aS)-N-benzyl-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine is sourced from PubChem (CID 10879501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).