methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate

C20H36O4S2 — CID 11112249

IUPACmethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCC[C@H](C[C@]1(C)C[C@@H](CC)[C@H](C2(CC)SCCS2)O1)[C@H](O)CC(=O)OC
InChIInChI=1S/C20H36O4S2/c1-6-14(16(21)11-17(22)23-5)12-19(4)13-15(7-2)18(24-19)20(8-3)25-9-10-26-20/h14-16,18,21H,6-13H2,1-5H3/t14-,15-,16-,18-,19-/m1/s1
InChIKeyZVBNYGZMPKQFFX-BQUOXIOCSA-N
MW404.64 g/mol
LogP4.49
Rot. Bonds9

About methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate

methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate (PubChem CID 11112249) has the molecular formula C20H36O4S2 and a molecular weight of 404.64 g/mol. Its IUPAC name is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
PubChem CID11112249
Molecular FormulaC20H36O4S2
Molecular Weight404.64 g/mol
Exact Mass404.21
IUPAC Namemethyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate
SMILESCC[C@H](C[C@]1(C)C[C@@H](CC)[C@H](C2(CC)SCCS2)O1)[C@H](O)CC(=O)OC
InChIInChI=1S/C20H36O4S2/c1-6-14(16(21)11-17(22)23-5)12-19(4)13-15(7-2)18(24-19)20(8-3)25-9-10-26-20/h14-16,18,21H,6-13H2,1-5H3/t14-,15-,16-,18-,19-/m1/s1
InChIKeyZVBNYGZMPKQFFX-BQUOXIOCSA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.64
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The IUPAC name of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate (CID 11112249) is methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate.
What is the SMILES notation for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The canonical SMILES for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate is CC[C@H](C[C@]1(C)C[C@@H](CC)[C@H](C2(CC)SCCS2)O1)[C@H](O)CC(=O)OC.
What is the InChIKey of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
The InChIKey is ZVBNYGZMPKQFFX-BQUOXIOCSA-N. The full InChI is InChI=1S/C20H36O4S2/c1-6-14(16(21)11-17(22)23-5)12-19(4)13-15(7-2)18(24-19)20(8-3)25-9-10-26-20/h14-16,18,21H,6-13H2,1-5H3/t14-,15-,16-,18-,19-/m1/s1.
What are the key properties of methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate?
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate has a molecular weight of 404.64 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-5-(2-ethyl-1,3-dithiolan-2-yl)-2-methyloxolan-2-yl]methyl]-3-hydroxyhexanoate is sourced from PubChem (CID 11112249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).