tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate

C19H23NO7S — CID 71152556

IUPACtert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=N[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C19H23NO7S/c1-19(2,3)27-17(24)15-20-12-13(22)14(11(9-21)25-18(12)28-15)26-16(23)10-7-5-4-6-8-10/h4-8,11-14,18,21-22H,9H2,1-3H3/t11-,12-,13-,14-,18-/m1/s1
InChIKeyCYNPNLZGNSLZBS-KMYWOXPZSA-N
MW409.46 g/mol
LogP1.15
Rot. Bonds4

About tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate

tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate (PubChem CID 71152556) has the molecular formula C19H23NO7S and a molecular weight of 409.46 g/mol. Its IUPAC name is tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate
PubChem CID71152556
Molecular FormulaC19H23NO7S
Molecular Weight409.46 g/mol
Exact Mass409.12
IUPAC Nametert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=N[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C19H23NO7S/c1-19(2,3)27-17(24)15-20-12-13(22)14(11(9-21)25-18(12)28-15)26-16(23)10-7-5-4-6-8-10/h4-8,11-14,18,21-22H,9H2,1-3H3/t11-,12-,13-,14-,18-/m1/s1
InChIKeyCYNPNLZGNSLZBS-KMYWOXPZSA-N
XLogP1.15
TPSA114.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate with MolForge

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Related Compounds

[(7aR)-2-(dimethylamino)-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 71062971
[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 129224248
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(3aR,5R,6S,7R,7aR)-7-benzoyloxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 71062094
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(2R,3R,4R,5R,6S)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101112805
[(2R,3S,4S,5R,6S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 140969233
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(2R,3R,4S,5S)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 67432816
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate (CID 71152556) is tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate is CC(C)(C)OC(=O)C1=N[C@@H]2[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate?
The InChIKey is CYNPNLZGNSLZBS-KMYWOXPZSA-N. The full InChI is InChI=1S/C19H23NO7S/c1-19(2,3)27-17(24)15-20-12-13(22)14(11(9-21)25-18(12)28-15)26-16(23)10-7-5-4-6-8-10/h4-8,11-14,18,21-22H,9H2,1-3H3/t11-,12-,13-,14-,18-/m1/s1.
What are the key properties of tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate?
tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,5R,6S,7R,7aR)-6-benzoyloxy-7-hydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-2-carboxylate is sourced from PubChem (CID 71152556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).