benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate

C16H21NO4 — CID 11022655

IUPACbenzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]2OC(O)CC[C@@H]21
InChIInChI=1S/C16H21NO4/c18-15-9-8-13-14(21-15)7-4-10-17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-11H2/t13-,14+,15?/m0/s1
InChIKeyDDOGUPJKFPANKE-SNTRVMSOSA-N
MW291.35 g/mol
LogP2.29
Rot. Bonds2

About benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate

benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate (PubChem CID 11022655) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate
PubChem CID11022655
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namebenzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H]2OC(O)CC[C@@H]21
InChIInChI=1S/C16H21NO4/c18-15-9-8-13-14(21-15)7-4-10-17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-11H2/t13-,14+,15?/m0/s1
InChIKeyDDOGUPJKFPANKE-SNTRVMSOSA-N
XLogP2.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate?
The IUPAC name of benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate (CID 11022655) is benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate.
What is the SMILES notation for benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate?
The canonical SMILES for benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H]2OC(O)CC[C@@H]21.
What is the InChIKey of benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate?
The InChIKey is DDOGUPJKFPANKE-SNTRVMSOSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15-9-8-13-14(21-15)7-4-10-17(13)16(19)20-11-12-5-2-1-3-6-12/h1-3,5-6,13-15,18H,4,7-11H2/t13-,14+,15?/m0/s1.
What are the key properties of benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate?
benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,8aR)-2-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine-5-carboxylate is sourced from PubChem (CID 11022655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).