ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate

C16H30O3S2 — CID 138976193

IUPACethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)C1([C@H](C)C[C@H](C)CO)SCCS1
InChIInChI=1S/C16H30O3S2/c1-5-19-15(18)7-6-13(3)16(20-8-9-21-16)14(4)10-12(2)11-17/h12-14,17H,5-11H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyPNFQUCILIMTULW-BFHYXJOUSA-N
MW334.55 g/mol
LogP3.80
Rot. Bonds9

About ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate

ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate (PubChem CID 138976193) has the molecular formula C16H30O3S2 and a molecular weight of 334.55 g/mol. Its IUPAC name is ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate.

Molecular Properties

Compound Nameethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
PubChem CID138976193
Molecular FormulaC16H30O3S2
Molecular Weight334.55 g/mol
Exact Mass334.16
IUPAC Nameethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
SMILESCCOC(=O)CC[C@@H](C)C1([C@H](C)C[C@H](C)CO)SCCS1
InChIInChI=1S/C16H30O3S2/c1-5-19-15(18)7-6-13(3)16(20-8-9-21-16)14(4)10-12(2)11-17/h12-14,17H,5-11H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyPNFQUCILIMTULW-BFHYXJOUSA-N
XLogP3.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.55
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate with MolForge

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Related Compounds

ethyl 3-(2-methyl-1,3-dithiolan-2-yl)propanoate
CID 576648
diethyl (2S)-2-methylpentanedioate
CID 89120789
cyclohexane;ethyl 3-hydroxypropanoate
CID 66723780
ethyl (4S)-4-methylnonanoate
CID 92950939
diethyl 4-methylpentadecanedioate
CID 87116582
diethyl 4-methylhexadecanedioate
CID 87116556
ethyl 4-piperidin-1-ylpentanoate
CID 67188448
ethyl 3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanoate
CID 61246589
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
diethyl 4-iodoheptanedioate
CID 102577942
diethyl 3-methylheptanedioate
CID 121008602
ethyl 3-[(5-amino-4-methylpentanoyl)amino]propanoate
CID 82011532

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate?
The IUPAC name of ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate (CID 138976193) is ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate.
What is the SMILES notation for ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate?
The canonical SMILES for ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate is CCOC(=O)CC[C@@H](C)C1([C@H](C)C[C@H](C)CO)SCCS1.
What is the InChIKey of ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate?
The InChIKey is PNFQUCILIMTULW-BFHYXJOUSA-N. The full InChI is InChI=1S/C16H30O3S2/c1-5-19-15(18)7-6-13(3)16(20-8-9-21-16)14(4)10-12(2)11-17/h12-14,17H,5-11H2,1-4H3/t12-,13+,14+/m0/s1.
What are the key properties of ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate?
ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate has a molecular weight of 334.55 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate is sourced from PubChem (CID 138976193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).