(3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol

C14H26NO2+ — CID 7073286

IUPAC(3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol
SMILESC[C@@]1(O)[C@@H]2COC[C@@H]2CC[C@@H]1[NH+]1CCCCC1
InChIInChI=1S/C14H25NO2/c1-14(16)12-10-17-9-11(12)5-6-13(14)15-7-3-2-4-8-15/h11-13,16H,2-10H2,1H3/p+1/t11-,12+,13-,14+/m0/s1
InChIKeyIGEZJEREOXOJJR-RFQIPJPRSA-O
MW240.37 g/mol
LogP0.23
Rot. Bonds1

About (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol

(3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol (PubChem CID 7073286) has the molecular formula C14H26NO2+ and a molecular weight of 240.37 g/mol. Its IUPAC name is (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol.

Molecular Properties

Compound Name(3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol
PubChem CID7073286
Molecular FormulaC14H26NO2+
Molecular Weight240.37 g/mol
Exact Mass240.20
IUPAC Name(3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol
SMILESC[C@@]1(O)[C@@H]2COC[C@@H]2CC[C@@H]1[NH+]1CCCCC1
InChIInChI=1S/C14H25NO2/c1-14(16)12-10-17-9-11(12)5-6-13(14)15-7-3-2-4-8-15/h11-13,16H,2-10H2,1H3/p+1/t11-,12+,13-,14+/m0/s1
InChIKeyIGEZJEREOXOJJR-RFQIPJPRSA-O
XLogP0.23
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol?
The IUPAC name of (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol (CID 7073286) is (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol.
What is the SMILES notation for (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol?
The canonical SMILES for (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol is C[C@@]1(O)[C@@H]2COC[C@@H]2CC[C@@H]1[NH+]1CCCCC1.
What is the InChIKey of (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol?
The InChIKey is IGEZJEREOXOJJR-RFQIPJPRSA-O. The full InChI is InChI=1S/C14H25NO2/c1-14(16)12-10-17-9-11(12)5-6-13(14)15-7-3-2-4-8-15/h11-13,16H,2-10H2,1H3/p+1/t11-,12+,13-,14+/m0/s1.
What are the key properties of (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol?
(3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol has a molecular weight of 240.37 g/mol, XLogP of 0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,7aR)-4-methyl-5-piperidin-1-ium-1-yl-3,3a,5,6,7,7a-hexahydro-1H-2-benzofuran-4-ol is sourced from PubChem (CID 7073286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).