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

C19H32O8S2 — CID 101020527

About 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

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 (PubChem CID 101020527) has the molecular formula C19H32O8S2 and a molecular weight of 452.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101020527
• Molecular Formula: C19H32O8S2
• Molecular Weight: 452.59 g/mol
• Exact Mass: 452.15
• IUPAC Name: 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
• SMILES: CCOC(=O)C1([C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@H](O)[C@H]2COC(C)(C)O2)SCCCS1
• InChI: InChI=1S/C19H32O8S2/c1-6-23-16(22)19(28-8-7-9-29-19)15(21)14-13(26-18(4,5)27-14)12(20)11-10-24-17(2,3)25-11/h11-15,20-21H,6-10H2,1-5H3/t11-,12-,13-,14+,15-/m1/s1
• InChIKey: YYWJMRSFDGBOMN-ARILJUKYSA-N
• XLogP: 1.51
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.59
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1([C@H](O)[C@H]2OC(C)(C)O[C@@H]2[C@H](O)[C@H]2COC(C)(C)O2)SCCCS1.

What is the InChIKey of 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?

The InChIKey is YYWJMRSFDGBOMN-ARILJUKYSA-N. The full InChI is InChI=1S/C19H32O8S2/c1-6-23-16(22)19(28-8-7-9-29-19)15(21)14-13(26-18(4,5)27-14)12(20)11-10-24-17(2,3)25-11/h11-15,20-21H,6-10H2,1-5H3/t11-,12-,13-,14+,15-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 452.59 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101020527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).