(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

C12H15NO4 — CID 175288153

IUPAC(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@]2(O)C1=CC=CC=CN1
InChIInChI=1S/C12H15NO4/c14-8-6-16-11-10(8)17-7-12(11,15)9-4-2-1-3-5-13-9/h1-5,8,10-11,13-15H,6-7H2/t8-,10-,11+,12+/m1/s1
InChIKeyXEJMQRIRRONKFZ-YJQGPUDQSA-N
MW237.25 g/mol
LogP-0.57
Rot. Bonds1

About (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol

(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (PubChem CID 175288153) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.

Molecular Properties

Compound Name(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
PubChem CID175288153
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol
SMILESO[C@@H]1CO[C@H]2[C@@H]1OC[C@]2(O)C1=CC=CC=CN1
InChIInChI=1S/C12H15NO4/c14-8-6-16-11-10(8)17-7-12(11,15)9-4-2-1-3-5-13-9/h1-5,8,10-11,13-15H,6-7H2/t8-,10-,11+,12+/m1/s1
InChIKeyXEJMQRIRRONKFZ-YJQGPUDQSA-N
XLogP-0.57
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The IUPAC name of (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol (CID 175288153) is (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol.
What is the SMILES notation for (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The canonical SMILES for (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is O[C@@H]1CO[C@H]2[C@@H]1OC[C@]2(O)C1=CC=CC=CN1.
What is the InChIKey of (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
The InChIKey is XEJMQRIRRONKFZ-YJQGPUDQSA-N. The full InChI is InChI=1S/C12H15NO4/c14-8-6-16-11-10(8)17-7-12(11,15)9-4-2-1-3-5-13-9/h1-5,8,10-11,13-15H,6-7H2/t8-,10-,11+,12+/m1/s1.
What are the key properties of (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol?
(3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol has a molecular weight of 237.25 g/mol, XLogP of -0.57, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6R,6aS)-6-(1H-azepin-2-yl)-3,3a,5,6a-tetrahydro-2H-furo[3,2-b]furan-3,6-diol is sourced from PubChem (CID 175288153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).