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

C17H28O3S2 — CID 11221646

IUPACmethyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[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-MQYQWHSLSA-N
MW344.54 g/mol
LogP4.00
Rot. Bonds5

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

methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate (PubChem CID 11221646) has the molecular formula C17H28O3S2 and a molecular weight of 344.54 g/mol. Its IUPAC name is methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
PubChem CID11221646
Molecular FormulaC17H28O3S2
Molecular Weight344.54 g/mol
Exact Mass344.15
IUPAC Namemethyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate
SMILESCOC(=O)[C@H](C)[C@@H]1CC[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-MQYQWHSLSA-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

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

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Launch Full Analysis

Related Compounds

Methyl 2-[2-(cyclohexanecarbonyl)-1,3-dithian-2-yl]acetate
CID 14435480
Methyl 2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
CID 74037672
(3R,3aS,6R,7S,7aS)-3,6-dimethyl-7-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 101224068
ethyl 2-[(3aR,5R,7aS)-5-(1,3-dithiolan-2-yl)-7a-methyl-1-oxo-2,3,3a,4,6,7-hexahydroinden-5-yl]acetate
CID 134929655
1,4-Dithiaspiro[4.5]decan-8-one-7,9-diacetic acid, diethyl ester
CID 632283
2-Butyryl-4-methoxycarbonyl-5-[2-(1,3-dithiolan-2-yl)-ethyl]-cyclohexane-1,3-dione
CID 20475565
Methyl 6-ethyl-7-methyl-1,4-dithiaspiro[4.5]decane-8-carboxylate
CID 54073157
tert-butyl (7S,8S)-8-acetyl-1,4-dithiaspiro[4.5]decane-7-carboxylate
CID 57692427
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
trans-methyl (1R,2S)-2-(hydroxymethyl)-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
CID 23260655
trans-methyl (1R,2S)-2-formyl-5-(2-methyl-1,3-dithiolan-2-yl)cyclohexane-1-carboxylate
CID 23260656
(4R,5S)-5-(5-methyl-2-propan-2-ylcyclohexyl)-4-[tris(methylsulfanyl)methyl]oxolan-2-one
CID 100916522

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
The IUPAC name of methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate (CID 11221646) is methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate is COC(=O)[C@H](C)[C@@H]1CC[C@@H](C)[C@H](CCC2(C)SCCS2)C1=O.
What is the InChIKey of methyl (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
The InChIKey is UTFBCLKVHXYWOQ-MQYQWHSLSA-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 (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate?
methyl (2R)-2-[(1S,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 (2R)-2-[(1S,3S,4R)-4-methyl-3-[2-(2-methyl-1,3-dithiolan-2-yl)ethyl]-2-oxocyclohexyl]propanoate is sourced from PubChem (CID 11221646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).