[(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

C12H17F2NO3S — CID 71105174

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H]2SC(C(F)F)=N[C@@H]2[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H17F2NO3S/c1-5-6(2)9-12(19-11(15-9)10(13)14)18-8(5)4-17-7(3)16/h5-6,8-10,12H,4H2,1-3H3/t5-,6-,8+,9+,12+/m0/s1
InChIKeyUZEGMYUDDQTIJZ-QRSDYGCRSA-N
MW293.34 g/mol
LogP2.33
Rot. Bonds3

About [(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

[(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 (PubChem CID 71105174) has the molecular formula C12H17F2NO3S and a molecular weight of 293.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID71105174
Molecular FormulaC12H17F2NO3S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H]2SC(C(F)F)=N[C@@H]2[C@@H](C)[C@@H]1C
InChIInChI=1S/C12H17F2NO3S/c1-5-6(2)9-12(19-11(15-9)10(13)14)18-8(5)4-17-7(3)16/h5-6,8-10,12H,4H2,1-3H3/t5-,6-,8+,9+,12+/m0/s1
InChIKeyUZEGMYUDDQTIJZ-QRSDYGCRSA-N
XLogP2.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(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 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-(methoxymethyl)-6,7-dimethyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazol-5-yl]methyl acetate
CID 71105179
[(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
[(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
[(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
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
[(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
[(3S,4S,6S)-6-tert-butyl-5-fluoro-3,4-dimethyloxan-2-yl]methyl acetate
CID 159163704
[(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
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
(4-acetyloxy-3-methyl-5-nitrosooxolan-2-yl)methyl acetate
CID 90997769

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H]2SC(C(F)F)=N[C@@H]2[C@@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is UZEGMYUDDQTIJZ-QRSDYGCRSA-N. The full InChI is InChI=1S/C12H17F2NO3S/c1-5-6(2)9-12(19-11(15-9)10(13)14)18-8(5)4-17-7(3)16/h5-6,8-10,12H,4H2,1-3H3/t5-,6-,8+,9+,12+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 293.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 71105174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).