[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

C13H21NO4S — CID 71105179

IUPAC[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCOCC1=N[C@@H]2[C@@H](C)[C@H](C)[C@@H](COC(C)=O)O[C@@H]2S1
InChIInChI=1S/C13H21NO4S/c1-7-8(2)12-13(19-11(14-12)6-16-4)18-10(7)5-17-9(3)15/h7-8,10,12-13H,5-6H2,1-4H3/t7-,8-,10+,12+,13+/m0/s1
InChIKeyFTQMAJQGEKKKTF-LOGDQGEYSA-N
MW287.38 g/mol
LogP1.71
Rot. Bonds4

About [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate

[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (PubChem CID 71105179) has the molecular formula C13H21NO4S and a molecular weight of 287.38 g/mol. Its IUPAC name is [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
PubChem CID71105179
Molecular FormulaC13H21NO4S
Molecular Weight287.38 g/mol
Exact Mass287.12
IUPAC Name[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
SMILESCOCC1=N[C@@H]2[C@@H](C)[C@H](C)[C@@H](COC(C)=O)O[C@@H]2S1
InChIInChI=1S/C13H21NO4S/c1-7-8(2)12-13(19-11(14-12)6-16-4)18-10(7)5-17-9(3)15/h7-8,10,12-13H,5-6H2,1-4H3/t7-,8-,10+,12+,13+/m0/s1
InChIKeyFTQMAJQGEKKKTF-LOGDQGEYSA-N
XLogP1.71
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(3aR,5S,6S,7S,7aR)-2-methoxy-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 71105236
[(3aR,5S,6S,7S,7aR)-2-(difluoromethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 71105174
[(3aR,5S,6S,7S,7aR)-2-(N-acetyl-4-methoxyanilino)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 71105264
[(5R,6S,7R)-6,7-diacetyloxy-2-propyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153255
[(5R,6S,7R)-6,7-diacetyloxy-2-butyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 59153267
[(3aS,5R,6S,7R,7aS)-6,7-diacetyloxy-2-(dimethylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 132917110
2-[(3aR,5R,6S,7R,7aR)-5-(acetyloxymethyl)-7-(carboxymethyl)-2-pyrrolidin-1-yl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-6-yl]acetic acid
CID 126686595
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(3aR,5R,6S,7R,7aR)-6,7-diacetyloxy-2-(3-fluoropropylamino)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 123730407
[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
CID 159163704
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
CID 58326005

Frequently Asked Questions

What is the IUPAC name of [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The IUPAC name of [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate (CID 71105179) is [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate.
What is the SMILES notation for [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The canonical SMILES for [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is COCC1=N[C@@H]2[C@@H](C)[C@H](C)[C@@H](COC(C)=O)O[C@@H]2S1.
What is the InChIKey of [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
The InChIKey is FTQMAJQGEKKKTF-LOGDQGEYSA-N. The full InChI is InChI=1S/C13H21NO4S/c1-7-8(2)12-13(19-11(14-12)6-16-4)18-10(7)5-17-9(3)15/h7-8,10,12-13H,5-6H2,1-4H3/t7-,8-,10+,12+,13+/m0/s1.
What are the key properties of [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate?
[(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate has a molecular weight of 287.38 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5S,6S,7S,7aR)-2-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate is sourced from PubChem (CID 71105179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).