ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate

C18H28O8S2 — CID 102166338

IUPACethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C[C@@H](O)[C@H]2OC(OC(C)=O)[C@H]3OC(C)(C)O[C@@H]23)SCCCS1
InChIInChI=1S/C18H28O8S2/c1-5-22-16(21)18(27-7-6-8-28-18)9-11(20)12-13-14(26-17(3,4)25-13)15(24-12)23-10(2)19/h11-15,20H,5-9H2,1-4H3/t11-,12-,13+,14+,15?/m1/s1
InChIKeyNVLXBLPHXWLHNG-BUWKTABGSA-N
MW436.55 g/mol
LogP1.67
Rot. Bonds6

About ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate

ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate (PubChem CID 102166338) has the molecular formula C18H28O8S2 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate
PubChem CID102166338
Molecular FormulaC18H28O8S2
Molecular Weight436.55 g/mol
Exact Mass436.12
IUPAC Nameethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate
SMILESCCOC(=O)C1(C[C@@H](O)[C@H]2OC(OC(C)=O)[C@H]3OC(C)(C)O[C@@H]23)SCCCS1
InChIInChI=1S/C18H28O8S2/c1-5-22-16(21)18(27-7-6-8-28-18)9-11(20)12-13-14(26-17(3,4)25-13)15(24-12)23-10(2)19/h11-15,20H,5-9H2,1-4H3/t11-,12-,13+,14+,15?/m1/s1
InChIKeyNVLXBLPHXWLHNG-BUWKTABGSA-N
XLogP1.67
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate
CID 44607250
[(2S)-2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate
CID 44607251
methyl 3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)propanoate
CID 14701333
methyl (3R)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
CID 11123293
[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 25242043
ethyl 2-[(R)-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiane-2-carboxylate
CID 101020527
methyl (3R)-3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)-3-hydroxypropanoate
CID 101020528
[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] octadecanoate
CID 102300638
[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] dodecanoate
CID 102300640
[2-[(2R,3R,4S,5S,6S)-6-(acetylsulfanylmethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxypropyl] hexadecanoate
CID 102300641

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate (CID 102166338) is ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate is CCOC(=O)C1(C[C@@H](O)[C@H]2OC(OC(C)=O)[C@H]3OC(C)(C)O[C@@H]23)SCCCS1.
What is the InChIKey of ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate?
The InChIKey is NVLXBLPHXWLHNG-BUWKTABGSA-N. The full InChI is InChI=1S/C18H28O8S2/c1-5-22-16(21)18(27-7-6-8-28-18)9-11(20)12-13-14(26-17(3,4)25-13)15(24-12)23-10(2)19/h11-15,20H,5-9H2,1-4H3/t11-,12-,13+,14+,15?/m1/s1.
What are the key properties of ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate?
ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-2-[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyethyl]-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 102166338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).