(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

C30H52O8S4 — CID 139053538

IUPAC(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
SMILESCCC1([C@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1.CCC1([C@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1
InChIInChI=1S/2C15H26O4S2/c2*1-5-15(20-6-7-21-15)11(3)8-14(4)12(10(2)9-16)18-13(17)19-14/h2*10-12,16H,5-9H2,1-4H3/t2*10-,11+,12+,14+/m00/s1
InChIKeyKRPBOLYMRZHHPY-VUUOIEQFSA-N
MW669.01 g/mol
LogP7.04
Rot. Bonds12

About (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

(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 (PubChem CID 139053538) has the molecular formula C30H52O8S4 and a molecular weight of 669.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139053538
Molecular FormulaC30H52O8S4
Molecular Weight669.01 g/mol
Exact Mass668.25
IUPAC Name(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
SMILESCCC1([C@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1.CCC1([C@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1
InChIInChI=1S/2C15H26O4S2/c2*1-5-15(20-6-7-21-15)11(3)8-14(4)12(10(2)9-16)18-13(17)19-14/h2*10-12,16H,5-9H2,1-4H3/t2*10-,11+,12+,14+/m00/s1
InChIKeyKRPBOLYMRZHHPY-VUUOIEQFSA-N
XLogP7.04
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.01
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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
(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 54391482

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1([C@H](C)C[C@@]2(C)OC(=O)O[C@@H]2[C@@H](C)CO)SCCS1.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-[(2R)-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 KRPBOLYMRZHHPY-VUUOIEQFSA-N. The full InChI is InChI=1S/2C15H26O4S2/c2*1-5-15(20-6-7-21-15)11(3)8-14(4)12(10(2)9-16)18-13(17)19-14/h2*10-12,16H,5-9H2,1-4H3/t2*10-,11+,12+,14+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 669.01 g/mol, XLogP of 7.04, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139053538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).