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

C17H28O3S2 — CID 177471834

IUPACmethyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
SMILESCOC(=O)C(C)C1CC[C@@H](C)[C@H](CCC2(C)SCCS2)C1=O
InChIInChI=1S/C17H28O3S2/c1-11-5-6-14(12(2)16(19)20-4)15(18)13(11)7-8-17(3)21-9-10-22-17/h11-14H,5-10H2,1-4H3/t11-,12?,13+,14?/m1/s1
InChIKeyUTFBCLKVHXYWOQ-ZIHBUVQPSA-N
MW344.54 g/mol
LogP4.00
Rot. Bonds5

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

methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate (PubChem CID 177471834) has the molecular formula C17H28O3S2 and a molecular weight of 344.54 g/mol. Its IUPAC name is methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
PubChem CID177471834
Molecular FormulaC17H28O3S2
Molecular Weight344.54 g/mol
Exact Mass344.15
IUPAC Namemethyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
SMILESCOC(=O)C(C)C1CC[C@@H](C)[C@H](CCC2(C)SCCS2)C1=O
InChIInChI=1S/C17H28O3S2/c1-11-5-6-14(12(2)16(19)20-4)15(18)13(11)7-8-17(3)21-9-10-22-17/h11-14H,5-10H2,1-4H3/t11-,12?,13+,14?/m1/s1
InChIKeyUTFBCLKVHXYWOQ-ZIHBUVQPSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
The IUPAC name of methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate (CID 177471834) is methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate.
What is the SMILES notation for methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
The canonical SMILES for methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate is COC(=O)C(C)C1CC[C@@H](C)[C@H](CCC2(C)SCCS2)C1=O.
What is the InChIKey of methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
The InChIKey is UTFBCLKVHXYWOQ-ZIHBUVQPSA-N. The full InChI is InChI=1S/C17H28O3S2/c1-11-5-6-14(12(2)16(19)20-4)15(18)13(11)7-8-17(3)21-9-10-22-17/h11-14H,5-10H2,1-4H3/t11-,12?,13+,14?/m1/s1.
What are the key properties of methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate has a molecular weight of 344.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 177471834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).