[(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

C22H21NO6S — CID 129224248

IUPAC[(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
SMILESCC1=N[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C22H21NO6S/c1-13-23-17-19(29-21(26)15-10-6-3-7-11-15)18(16(12-24)27-22(17)30-13)28-20(25)14-8-4-2-5-9-14/h2-11,16-19,22,24H,12H2,1H3/t16-,17-,18-,19-,22-/m1/s1
InChIKeyKTTHGJOQCJWLAN-ACMVSEJYSA-N
MW427.48 g/mol
LogP2.69
Rot. Bonds5

About [(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

[(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 (PubChem CID 129224248) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID129224248
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Name[(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
SMILESCC1=N[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO)O[C@@H]2S1
InChIInChI=1S/C22H21NO6S/c1-13-23-17-19(29-21(26)15-10-6-3-7-11-15)18(16(12-24)27-22(17)30-13)28-20(25)14-8-4-2-5-9-14/h2-11,16-19,22,24H,12H2,1H3/t16-,17-,18-,19-,22-/m1/s1
InChIKeyKTTHGJOQCJWLAN-ACMVSEJYSA-N
XLogP2.69
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(3aR,5R,6S,7aR)-7-benzoyloxy-5-(methoxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl] benzoate
CID 140925798
[(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
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
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2S,3S,4R,5S,6R)-4,5-dibenzoyloxy-6-(hydroxymethyl)-2-(2-trimethylsilylethyl)oxan-3-yl] benzoate
CID 101273321
[(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
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 10841228
[(2R,3S,4S,5S)-2-(hydroxymethyl)-4,5-dimethyloxolan-3-yl] benzoate
CID 59911969
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1=N[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@@H](CO)O[C@@H]2S1.
What is the InChIKey of [(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?
The InChIKey is KTTHGJOQCJWLAN-ACMVSEJYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-13-23-17-19(29-21(26)15-10-6-3-7-11-15)18(16(12-24)27-22(17)30-13)28-20(25)14-8-4-2-5-9-14/h2-11,16-19,22,24H,12H2,1H3/t16-,17-,18-,19-,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 427.48 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 129224248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).