(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

C17H32O3S2 — CID 134874881

IUPAC(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
SMILESCCC1([C@H](C)C[C@@]2(C)OC(C)(C)OC2[C@@H](C)CO)SCCS1
InChIInChI=1S/C17H32O3S2/c1-7-17(21-8-9-22-17)13(3)10-16(6)14(12(2)11-18)19-15(4,5)20-16/h12-14,18H,7-11H2,1-6H3/t12-,13+,14?,16+/m0/s1
InChIKeyDXUIDBZRUKXRCC-RJZWRMDVSA-N
MW348.57 g/mol
LogP4.14
Rot. Bonds6

About (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

(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 (PubChem CID 134874881) has the molecular formula C17H32O3S2 and a molecular weight of 348.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134874881
Molecular FormulaC17H32O3S2
Molecular Weight348.57 g/mol
Exact Mass348.18
IUPAC Name(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
SMILESCCC1([C@H](C)C[C@@]2(C)OC(C)(C)OC2[C@@H](C)CO)SCCS1
InChIInChI=1S/C17H32O3S2/c1-7-17(21-8-9-22-17)13(3)10-16(6)14(12(2)11-18)19-15(4,5)20-16/h12-14,18H,7-11H2,1-6H3/t12-,13+,14?,16+/m0/s1
InChIKeyDXUIDBZRUKXRCC-RJZWRMDVSA-N
XLogP4.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.57
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(2R,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 14138664
(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
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 134937582
(2R,3S,4S)-2-(1,3-dithian-2-yl)-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134937597
2-[(5S)-5-[(2S)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-ol
CID 134938164
(2S,3S,4R)-2-(1,3-dithian-2-yl)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-3-ol
CID 134938232
(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
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
(1R,2R,3R)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 101439980
(1R,2R,3S)-4-tert-butylsulfinyl-1-(2-heptyl-1,3-dioxolan-2-yl)-2-methylbutane-1,3-diol
CID 102178523
(1S,2S)-2-[bis(ethylsulfanyl)methyl]-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentan-1-ol
CID 134350721
(1R,2S)-1-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(1,3-dithian-2-yl)hexan-1-ol
CID 10093620

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1([C@H](C)C[C@@]2(C)OC(C)(C)OC2[C@@H](C)CO)SCCS1.
What is the InChIKey of (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?
The InChIKey is DXUIDBZRUKXRCC-RJZWRMDVSA-N. The full InChI is InChI=1S/C17H32O3S2/c1-7-17(21-8-9-22-17)13(3)10-16(6)14(12(2)11-18)19-15(4,5)20-16/h12-14,18H,7-11H2,1-6H3/t12-,13+,14?,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 348.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134874881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).