(3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol

C13H23NO4 — CID 90086532

IUPAC(3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol
SMILESC[C@]12OC[C@H](OC3CCNCC3)[C@@]1(C)OC[C@H]2O
InChIInChI=1S/C13H23NO4/c1-12-10(15)7-16-13(12,2)11(8-17-12)18-9-3-5-14-6-4-9/h9-11,14-15H,3-8H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyZFAFJMBMOJAFIE-YVECIDJPSA-N
MW257.33 g/mol
LogP0.06
Rot. Bonds2

About (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol (PubChem CID 90086532) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol
PubChem CID90086532
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name(3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol
SMILESC[C@]12OC[C@H](OC3CCNCC3)[C@@]1(C)OC[C@H]2O
InChIInChI=1S/C13H23NO4/c1-12-10(15)7-16-13(12,2)11(8-17-12)18-9-3-5-14-6-4-9/h9-11,14-15H,3-8H2,1-2H3/t10-,11+,12-,13-/m1/s1
InChIKeyZFAFJMBMOJAFIE-YVECIDJPSA-N
XLogP0.06
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol (CID 90086532) is (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol is C[C@]12OC[C@H](OC3CCNCC3)[C@@]1(C)OC[C@H]2O.
What is the InChIKey of (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol?
The InChIKey is ZFAFJMBMOJAFIE-YVECIDJPSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12-10(15)7-16-13(12,2)11(8-17-12)18-9-3-5-14-6-4-9/h9-11,14-15H,3-8H2,1-2H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol?
(3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol has a molecular weight of 257.33 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6S,6aR)-3a,6a-dimethyl-6-piperidin-4-yloxy-2,3,5,6-tetrahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 90086532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).