(2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol

C16H23NO4 — CID 56590526

IUPAC(2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol
SMILESC[C@]1(O)C[C@@H]2[C@H](O1)[C@H](O)[C@H](O)CN2CCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(20)9-12-15(21-16)14(19)13(18)10-17(12)8-7-11-5-3-2-4-6-11/h2-6,12-15,18-20H,7-10H2,1H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyZGAZZHQLINYKOT-DGXTUMSLSA-N
MW293.36 g/mol
LogP0.13
Rot. Bonds3

About (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol

(2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol (PubChem CID 56590526) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol.

Molecular Properties

Compound Name(2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol
PubChem CID56590526
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol
SMILESC[C@]1(O)C[C@@H]2[C@H](O1)[C@H](O)[C@H](O)CN2CCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-16(20)9-12-15(21-16)14(19)13(18)10-17(12)8-7-11-5-3-2-4-6-11/h2-6,12-15,18-20H,7-10H2,1H3/t12-,13-,14-,15+,16-/m1/s1
InChIKeyZGAZZHQLINYKOT-DGXTUMSLSA-N
XLogP0.13
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
The IUPAC name of (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol (CID 56590526) is (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol.
What is the SMILES notation for (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
The canonical SMILES for (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol is C[C@]1(O)C[C@@H]2[C@H](O1)[C@H](O)[C@H](O)CN2CCc1ccccc1.
What is the InChIKey of (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
The InChIKey is ZGAZZHQLINYKOT-DGXTUMSLSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(20)9-12-15(21-16)14(19)13(18)10-17(12)8-7-11-5-3-2-4-6-11/h2-6,12-15,18-20H,7-10H2,1H3/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol?
(2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol has a molecular weight of 293.36 g/mol, XLogP of 0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6R,7R,7aS)-2-methyl-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine-2,6,7-triol is sourced from PubChem (CID 56590526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).