[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

C17H19NO5S — CID 176521899

IUPAC[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H19NO5S/c1-9(19)20-8-11-13-14(23-17(2,3)22-13)15(21-11)16-18-10-6-4-5-7-12(10)24-16/h4-7,11,13-15H,8H2,1-3H3/t11-,13-,14-,15-/m1/s1
InChIKeyZWNYYAOAQDKVIE-NMFUWQPSSA-N
MW349.41 g/mol
LogP2.82
Rot. Bonds3

About [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (PubChem CID 176521899) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
PubChem CID176521899
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C17H19NO5S/c1-9(19)20-8-11-13-14(23-17(2,3)22-13)15(21-11)16-18-10-6-4-5-7-12(10)24-16/h4-7,11,13-15H,8H2,1-3H3/t11-,13-,14-,15-/m1/s1
InChIKeyZWNYYAOAQDKVIE-NMFUWQPSSA-N
XLogP2.82
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The IUPAC name of [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate (CID 176521899) is [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2nc3ccccc3s2)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
The InChIKey is ZWNYYAOAQDKVIE-NMFUWQPSSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-9(19)20-8-11-13-14(23-17(2,3)22-13)15(21-11)16-18-10-6-4-5-7-12(10)24-16/h4-7,11,13-15H,8H2,1-3H3/t11-,13-,14-,15-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate?
[(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate has a molecular weight of 349.41 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-(1,3-benzothiazol-2-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate is sourced from PubChem (CID 176521899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).