ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate

C15H24O6S — CID 23250115

IUPACethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1S[C@H](CC(=O)OCC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O6S/c1-5-18-11(16)7-9-13-14(21-15(3,4)20-13)10(22-9)8-12(17)19-6-2/h9-10,13-14H,5-8H2,1-4H3/t9-,10-,13-,14+/m1/s1
InChIKeyFTCJUXAMRPLQDG-MHWZDGSBSA-N
MW332.42 g/mol
LogP1.90
Rot. Bonds6

About ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate

ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate (PubChem CID 23250115) has the molecular formula C15H24O6S and a molecular weight of 332.42 g/mol. Its IUPAC name is ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
PubChem CID23250115
Molecular FormulaC15H24O6S
Molecular Weight332.42 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
SMILESCCOC(=O)C[C@H]1S[C@H](CC(=O)OCC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O6S/c1-5-18-11(16)7-9-13-14(21-15(3,4)20-13)10(22-9)8-12(17)19-6-2/h9-10,13-14H,5-8H2,1-4H3/t9-,10-,13-,14+/m1/s1
InChIKeyFTCJUXAMRPLQDG-MHWZDGSBSA-N
XLogP1.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate with MolForge

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Related Compounds

methyl (1S,2S,6R,7R,10S)-4,4,12,12-tetramethyl-3,5,11,13-tetraoxa-8-thiatricyclo[8.3.0.02,6]tridecane-7-carboxylate
CID 71505617
methyl 5-[(3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoate
CID 11747763
2-[(3aS,4S,6aR)-2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 118596425
5-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]pentanoic acid
CID 118596442
2-[(3aR,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetic acid
CID 151349231
Methyl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
CID 169185548
Propan-2-yl 5-(2-oxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)pentanoate
CID 176780588
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
CID 10833533
ethyl 2-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631941
ethyl 2-[(3aS,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]acetate
CID 21631942
ethyl 2-[(3aR,4S,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 21631944
ethyl 2-[(3aR,4S,6R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 21631945

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate?
The IUPAC name of ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate (CID 23250115) is ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate?
The canonical SMILES for ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate is CCOC(=O)C[C@H]1S[C@H](CC(=O)OCC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate?
The InChIKey is FTCJUXAMRPLQDG-MHWZDGSBSA-N. The full InChI is InChI=1S/C15H24O6S/c1-5-18-11(16)7-9-13-14(21-15(3,4)20-13)10(22-9)8-12(17)19-6-2/h9-10,13-14H,5-8H2,1-4H3/t9-,10-,13-,14+/m1/s1.
What are the key properties of ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate?
ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate has a molecular weight of 332.42 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate is sourced from PubChem (CID 23250115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).