[(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

C23H23NO6S — CID 140925798

IUPAC[(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
SMILESCOC[C@H]1O[C@@H]2SC(C)=N[C@@H]2C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H23NO6S/c1-14-24-18-20(30-22(26)16-11-7-4-8-12-16)19(17(13-27-2)28-23(18)31-14)29-21(25)15-9-5-3-6-10-15/h3-12,17-20,23H,13H2,1-2H3/t17-,18-,19-,20?,23-/m1/s1
InChIKeyWOMFWSHJZXZBEG-JAMNQGSQSA-N
MW441.51 g/mol
LogP3.34
Rot. Bonds6

About [(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

[(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 (PubChem CID 140925798) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140925798
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name[(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
SMILESCOC[C@H]1O[C@@H]2SC(C)=N[C@@H]2C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C23H23NO6S/c1-14-24-18-20(30-22(26)16-11-7-4-8-12-16)19(17(13-27-2)28-23(18)31-14)29-21(25)15-9-5-3-6-10-15/h3-12,17-20,23H,13H2,1-2H3/t17-,18-,19-,20?,23-/m1/s1
InChIKeyWOMFWSHJZXZBEG-JAMNQGSQSA-N
XLogP3.34
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
[4-benzoyloxy-5-hydroxy-6-(methoxymethyl)-2-methyloxan-3-yl] benzoate
CID 91377621
[(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
[(2R,3R,4R,5R,6R)-3,4-dibenzoyloxy-5-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 53473773
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
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,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC[C@H]1O[C@@H]2SC(C)=N[C@@H]2C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is WOMFWSHJZXZBEG-JAMNQGSQSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-14-24-18-20(30-22(26)16-11-7-4-8-12-16)19(17(13-27-2)28-23(18)31-14)29-21(25)15-9-5-3-6-10-15/h3-12,17-20,23H,13H2,1-2H3/t17-,18-,19-,20?,23-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 441.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140925798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).