methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate

C13H22O4S — CID 11747763

IUPACmethyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H22O4S/c1-13(2)16-9-8-18-10(12(9)17-13)6-4-5-7-11(14)15-3/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-/m1/s1
InChIKeyXKGLHYCHQGHHCQ-JFGNBEQYSA-N
MW274.38 g/mol
LogP2.36
Rot. Bonds5

About methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate

methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate (PubChem CID 11747763) has the molecular formula C13H22O4S and a molecular weight of 274.38 g/mol. Its IUPAC name is methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate
PubChem CID11747763
Molecular FormulaC13H22O4S
Molecular Weight274.38 g/mol
Exact Mass274.12
IUPAC Namemethyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate
SMILESCOC(=O)CCCC[C@@H]1SC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C13H22O4S/c1-13(2)16-9-8-18-10(12(9)17-13)6-4-5-7-11(14)15-3/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-/m1/s1
InChIKeyXKGLHYCHQGHHCQ-JFGNBEQYSA-N
XLogP2.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate with MolForge

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Related Compounds

[2-(2-Methylsulfanylethyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004844
[2-(Methylsulfanylmethyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004847
[2-(3-Methylsulfanylpropyl)-1,3-dioxolan-4-yl]methyl octanoate
CID 58004861
[2-[5-(Dithiolan-3-yl)pentanoyloxy]cyclooctyl] 5-(thiolan-2-yl)pentanoate
CID 59575976
(5-Acetyloxy-1,3-oxathiolan-2-yl)methyl octanoate
CID 70002616
(6-Ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl) acetate
CID 71127591
5-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 78321186
5-[(3aS,4S,6aR)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 78321187
5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 118596442
5-[(3aS,4S)-2,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 121337624
5-[(3aS,4S)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 121337626
[(3aR,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl] acetate
CID 158055491

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate?
The IUPAC name of methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate (CID 11747763) is methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate?
The canonical SMILES for methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate is COC(=O)CCCC[C@@H]1SC[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate?
The InChIKey is XKGLHYCHQGHHCQ-JFGNBEQYSA-N. The full InChI is InChI=1S/C13H22O4S/c1-13(2)16-9-8-18-10(12(9)17-13)6-4-5-7-11(14)15-3/h9-10,12H,4-8H2,1-3H3/t9-,10+,12-/m1/s1.
What are the key properties of methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate?
methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate has a molecular weight of 274.38 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate is sourced from PubChem (CID 11747763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).