tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

C14H25NO6 — CID 11449530

IUPACtert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)OC[C@@H]21
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-9(16)10(17)11-8(15)7-19-14(4,5)20-11/h8-11,16-17H,6-7H2,1-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyUCLPJFJJJXHMRO-LNFKQOIKSA-N
MW303.36 g/mol
LogP0.48
Rot. Bonds

About tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (PubChem CID 11449530) has the molecular formula C14H25NO6 and a molecular weight of 303.36 g/mol. Its IUPAC name is tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
PubChem CID11449530
Molecular FormulaC14H25NO6
Molecular Weight303.36 g/mol
Exact Mass303.17
IUPAC Nametert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)OC[C@@H]21
InChIInChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-9(16)10(17)11-8(15)7-19-14(4,5)20-11/h8-11,16-17H,6-7H2,1-5H3/t8-,9+,10+,11+/m0/s1
InChIKeyUCLPJFJJJXHMRO-LNFKQOIKSA-N
XLogP0.48
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The IUPAC name of tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (CID 11449530) is tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)OC[C@@H]21.
What is the InChIKey of tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The InChIKey is UCLPJFJJJXHMRO-LNFKQOIKSA-N. The full InChI is InChI=1S/C14H25NO6/c1-13(2,3)21-12(18)15-6-9(16)10(17)11-8(15)7-19-14(4,5)20-11/h8-11,16-17H,6-7H2,1-5H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4aS,7R,8R,8aR)-7,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 11449530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).