2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

C23H27NO6S — CID 15218070

IUPAC2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)N1C[C@@H](O)[C@H](Sc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]21
InChIInChI=1S/C23H27NO6S/c1-27-12-13-28-23(26)24-14-19(25)21(31-17-10-6-3-7-11-17)20-18(24)15-29-22(30-20)16-8-4-2-5-9-16/h2-11,18-22,25H,12-15H2,1H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyLJJAZRMSYFZWEA-CSEOROSGSA-N
MW445.54 g/mol
LogP3.09
Rot. Bonds6

About 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate

2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (PubChem CID 15218070) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
PubChem CID15218070
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Name2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
SMILESCOCCOC(=O)N1C[C@@H](O)[C@H](Sc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]21
InChIInChI=1S/C23H27NO6S/c1-27-12-13-28-23(26)24-14-19(25)21(31-17-10-6-3-7-11-17)20-18(24)15-29-22(30-20)16-8-4-2-5-9-16/h2-11,18-22,25H,12-15H2,1H3/t18-,19-,20-,21+,22-/m1/s1
InChIKeyLJJAZRMSYFZWEA-CSEOROSGSA-N
XLogP3.09
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-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 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate (CID 15218070) is 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is COCCOC(=O)N1C[C@@H](O)[C@H](Sc2ccccc2)[C@@H]2O[C@H](c3ccccc3)OC[C@H]21.
What is the InChIKey of 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
The InChIKey is LJJAZRMSYFZWEA-CSEOROSGSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-27-12-13-28-23(26)24-14-19(25)21(31-17-10-6-3-7-11-17)20-18(24)15-29-22(30-20)16-8-4-2-5-9-16/h2-11,18-22,25H,12-15H2,1H3/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate?
2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate has a molecular weight of 445.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2R,4aR,7R,8S,8aR)-7-hydroxy-2-phenyl-8-phenylsulfanyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 15218070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).