[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate

C15H18O4S — CID 10859362

IUPAC[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@H](CS[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C15H18O4S/c1-15(2)18-11-9-20-12(13(11)19-15)8-17-14(16)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyGVDGGDZDDZVKBN-XQQFMLRXSA-N
MW294.37 g/mol
LogP2.48
Rot. Bonds3

About [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate

[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate (PubChem CID 10859362) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
PubChem CID10859362
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate
SMILESCC1(C)O[C@H]2[C@H](CS[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C15H18O4S/c1-15(2)18-11-9-20-12(13(11)19-15)8-17-14(16)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13-/m0/s1
InChIKeyGVDGGDZDDZVKBN-XQQFMLRXSA-N
XLogP2.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The IUPAC name of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate (CID 10859362) is [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The canonical SMILES for [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate is CC1(C)O[C@H]2[C@H](CS[C@@H]2COC(=O)c2ccccc2)O1.
What is the InChIKey of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
The InChIKey is GVDGGDZDDZVKBN-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H18O4S/c1-15(2)18-11-9-20-12(13(11)19-15)8-17-14(16)10-6-4-3-5-7-10/h3-7,11-13H,8-9H2,1-2H3/t11-,12+,13-/m0/s1.
What are the key properties of [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate?
[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate has a molecular weight of 294.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]methyl benzoate is sourced from PubChem (CID 10859362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).