(4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one

C15H26O4S2 — CID 54391481

IUPAC(4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one
SMILESCCC1([C@@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1
InChIInChI=1S/C15H26O4S2/c1-5-15(20-6-7-21-15)11(3)8-14(4)12(10(2)9-16)18-13(17)19-14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+/m0/s1
InChIKeyVGYNBGJCWCLKMU-CIQGVGRVSA-N
MW334.50 g/mol
LogP3.52
Rot. Bonds6

About (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one

(4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one (PubChem CID 54391481) has the molecular formula C15H26O4S2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one
PubChem CID54391481
Molecular FormulaC15H26O4S2
Molecular Weight334.50 g/mol
Exact Mass334.13
IUPAC Name(4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one
SMILESCCC1([C@@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1
InChIInChI=1S/C15H26O4S2/c1-5-15(20-6-7-21-15)11(3)8-14(4)12(10(2)9-16)18-13(17)19-14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+/m0/s1
InChIKeyVGYNBGJCWCLKMU-CIQGVGRVSA-N
XLogP3.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one with MolForge

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Related Compounds

(2S)-2-[(5R)-5-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propan-1-ol
CID 134874881
(4R,5R)-4-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one
CID 139053538
(4R,5R)-4-[(2R)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one
CID 54391482

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one?
The IUPAC name of (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one (CID 54391481) is (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one?
The canonical SMILES for (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one is CCC1([C@@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1.
What is the InChIKey of (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one?
The InChIKey is VGYNBGJCWCLKMU-CIQGVGRVSA-N. The full InChI is InChI=1S/C15H26O4S2/c1-5-15(20-6-7-21-15)11(3)8-14(4)12(10(2)9-16)18-13(17)19-14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12+,14+/m0/s1.
What are the key properties of (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one?
(4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one has a molecular weight of 334.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2S)-2-(2-ethyl-1,3-dithiolan-2-yl)propyl]-5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,3-dioxolan-2-one is sourced from PubChem (CID 54391481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).