ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate

C12H20O5S2 — CID 16662628

IUPACethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)[C@H]2COC(C)(C)O2)SCCS1
InChIInChI=1S/C12H20O5S2/c1-4-15-10(14)12(18-5-6-19-12)9(13)8-7-16-11(2,3)17-8/h8-9,13H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyCLGAKNDGAADYKE-RKDXNWHRSA-N
MW308.42 g/mol
LogP1.24
Rot. Bonds4

About ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate

ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate (PubChem CID 16662628) has the molecular formula C12H20O5S2 and a molecular weight of 308.42 g/mol. Its IUPAC name is ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate
PubChem CID16662628
Molecular FormulaC12H20O5S2
Molecular Weight308.42 g/mol
Exact Mass308.08
IUPAC Nameethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)[C@H]2COC(C)(C)O2)SCCS1
InChIInChI=1S/C12H20O5S2/c1-4-15-10(14)12(18-5-6-19-12)9(13)8-7-16-11(2,3)17-8/h8-9,13H,4-7H2,1-3H3/t8-,9-/m1/s1
InChIKeyCLGAKNDGAADYKE-RKDXNWHRSA-N
XLogP1.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate (CID 16662628) is ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate is CCOC(=O)C1([C@H](O)[C@H]2COC(C)(C)O2)SCCS1.
What is the InChIKey of ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is CLGAKNDGAADYKE-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H20O5S2/c1-4-15-10(14)12(18-5-6-19-12)9(13)8-7-16-11(2,3)17-8/h8-9,13H,4-7H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate?
ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 16662628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).