methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate

C17H30O3S2 — CID 11314000

IUPACmethyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC2(C)SCCS2)[C@@H]1O
InChIInChI=1S/C17H30O3S2/c1-11-5-6-14(12(2)16(19)20-4)15(18)13(11)7-8-17(3)21-9-10-22-17/h11-15,18H,5-10H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyZBTOYSQSQMWXDW-MRLBHPIUSA-N
MW346.56 g/mol
LogP3.80
Rot. Bonds5

About methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate

methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate (PubChem CID 11314000) has the molecular formula C17H30O3S2 and a molecular weight of 346.56 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate
PubChem CID11314000
Molecular FormulaC17H30O3S2
Molecular Weight346.56 g/mol
Exact Mass346.16
IUPAC Namemethyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC2(C)SCCS2)[C@@H]1O
InChIInChI=1S/C17H30O3S2/c1-11-5-6-14(12(2)16(19)20-4)15(18)13(11)7-8-17(3)21-9-10-22-17/h11-15,18H,5-10H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1
InChIKeyZBTOYSQSQMWXDW-MRLBHPIUSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate?
The IUPAC name of methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate (CID 11314000) is methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate is COC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC2(C)SCCS2)[C@@H]1O.
What is the InChIKey of methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate?
The InChIKey is ZBTOYSQSQMWXDW-MRLBHPIUSA-N. The full InChI is InChI=1S/C17H30O3S2/c1-11-5-6-14(12(2)16(19)20-4)15(18)13(11)7-8-17(3)21-9-10-22-17/h11-15,18H,5-10H2,1-4H3/t11-,12-,13+,14+,15+/m1/s1.
What are the key properties of methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate?
methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate has a molecular weight of 346.56 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S,2S,3S,4R)-2-hydroxy-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]cyclohexyl]propanoate is sourced from PubChem (CID 11314000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).