[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate

C17H21NO5S — CID 102312265

IUPAC[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate
SMILESCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CCc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C17H21NO5S/c1-10-18-14-16(21)15(20)12(23-17(14)24-10)9-22-13(19)8-7-11-5-3-2-4-6-11/h2-6,12,14-17,20-21H,7-9H2,1H3/t12-,14-,15-,16-,17-/m1/s1
InChIKeyDCCXBFABBMSGTK-LMHBHQSJSA-N
MW351.42 g/mol
LogP1.14
Rot. Bonds5

About [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate

[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate (PubChem CID 102312265) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate
PubChem CID102312265
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate
SMILESCC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CCc3ccccc3)O[C@@H]2S1
InChIInChI=1S/C17H21NO5S/c1-10-18-14-16(21)15(20)12(23-17(14)24-10)9-22-13(19)8-7-11-5-3-2-4-6-11/h2-6,12,14-17,20-21H,7-9H2,1H3/t12-,14-,15-,16-,17-/m1/s1
InChIKeyDCCXBFABBMSGTK-LMHBHQSJSA-N
XLogP1.14
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 3-phenylpropanoate
CID 167529533
N-[6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-2-phenylacetamide
CID 77138914
benzyl N-[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-2-yl]-N-ethylcarbamate
CID 71275797
[(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
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-(methylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl N-ethylcarbamate
CID 66551926
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)propanoate
CID 102340681
ethyl 3-phenylpropanoate;propanal
CID 90891703
azane;benzyl 3-phenylpropanoate
CID 175136325
carbamoyl 3-phenylpropanoate
CID 56614916
propanoyl 3-phenylpropanoate
CID 19437711
[(2R,3S,4S,5R,6S)-6-[(2S,3R)-2-amino-3-phenylmethoxyhexoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl 3-phenylpropanoate
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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate?
The IUPAC name of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate (CID 102312265) is [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate.
What is the SMILES notation for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate?
The canonical SMILES for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate is CC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CCc3ccccc3)O[C@@H]2S1.
What is the InChIKey of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate?
The InChIKey is DCCXBFABBMSGTK-LMHBHQSJSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-10-18-14-16(21)15(20)12(23-17(14)24-10)9-22-13(19)8-7-11-5-3-2-4-6-11/h2-6,12,14-17,20-21H,7-9H2,1H3/t12-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate?
[(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate has a molecular weight of 351.42 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,7R,7aR)-6,7-dihydroxy-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl 3-phenylpropanoate is sourced from PubChem (CID 102312265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).