[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate

C23H39NO6S — CID 58644906

IUPAC[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)CN2CCSC[C@@H]12
InChIInChI=1S/C23H39NO6S/c1-21(2,3)18(25)28-15-12-24-10-11-31-13-14(24)16(29-19(26)22(4,5)6)17(15)30-20(27)23(7,8)9/h14-17H,10-13H2,1-9H3/t14-,15-,16-,17+/m0/s1
InChIKeyJXAJUBYPASEPJB-LUKYLMHMSA-N
MW457.63 g/mol
LogP3.29
Rot. Bonds3

About [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate

[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate (PubChem CID 58644906) has the molecular formula C23H39NO6S and a molecular weight of 457.63 g/mol. Its IUPAC name is [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate
PubChem CID58644906
Molecular FormulaC23H39NO6S
Molecular Weight457.63 g/mol
Exact Mass457.25
IUPAC Name[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)CN2CCSC[C@@H]12
InChIInChI=1S/C23H39NO6S/c1-21(2,3)18(25)28-15-12-24-10-11-31-13-14(24)16(29-19(26)22(4,5)6)17(15)30-20(27)23(7,8)9/h14-17H,10-13H2,1-9H3/t14-,15-,16-,17+/m0/s1
InChIKeyJXAJUBYPASEPJB-LUKYLMHMSA-N
XLogP3.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.63
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate (CID 58644906) is [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)CN2CCSC[C@@H]12.
What is the InChIKey of [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate?
The InChIKey is JXAJUBYPASEPJB-LUKYLMHMSA-N. The full InChI is InChI=1S/C23H39NO6S/c1-21(2,3)18(25)28-15-12-24-10-11-31-13-14(24)16(29-19(26)22(4,5)6)17(15)30-20(27)23(7,8)9/h14-17H,10-13H2,1-9H3/t14-,15-,16-,17+/m0/s1.
What are the key properties of [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate?
[(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate has a molecular weight of 457.63 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R,9S,9aR)-8,9-bis(2,2-dimethylpropanoyloxy)-1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]thiazin-7-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 58644906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).