(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

C11H15NO4S — CID 11499858

IUPAC(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)c1nccs1
InChIInChI=1S/C11H15NO4S/c1-6-11(13,9-12-4-5-17-9)7-8(14-6)16-10(2,3)15-7/h4-8,13H,1-3H3/t6-,7-,8+,11+/m0/s1
InChIKeyABPWKZPRXHOPHK-LITAXDCLSA-N
MW257.31 g/mol
LogP1.23
Rot. Bonds1

About (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol

(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (PubChem CID 11499858) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.

Molecular Properties

Compound Name(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
PubChem CID11499858
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
SMILESC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)c1nccs1
InChIInChI=1S/C11H15NO4S/c1-6-11(13,9-12-4-5-17-9)7-8(14-6)16-10(2,3)15-7/h4-8,13H,1-3H3/t6-,7-,8+,11+/m0/s1
InChIKeyABPWKZPRXHOPHK-LITAXDCLSA-N
XLogP1.23
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The IUPAC name of (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol (CID 11499858) is (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol.
What is the SMILES notation for (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The canonical SMILES for (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is C[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)c1nccs1.
What is the InChIKey of (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
The InChIKey is ABPWKZPRXHOPHK-LITAXDCLSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-6-11(13,9-12-4-5-17-9)7-8(14-6)16-10(2,3)15-7/h4-8,13H,1-3H3/t6-,7-,8+,11+/m0/s1.
What are the key properties of (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol?
(3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol has a molecular weight of 257.31 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6R,6aR)-2,2,5-trimethyl-6-(1,3-thiazol-2-yl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol is sourced from PubChem (CID 11499858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).