(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane

C16H30O4S2 — CID 122228341

IUPAC(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane
SMILESCOCO[C@H](C[C@H]1COC(C)(C)O1)C[C@@H](C)C1SCCCS1
InChIInChI=1S/C16H30O4S2/c1-12(15-21-6-5-7-22-15)8-13(18-11-17-4)9-14-10-19-16(2,3)20-14/h12-15H,5-11H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeyFEELUVGTAURPCA-RDBSUJKOSA-N
MW350.55 g/mol
LogP3.74
Rot. Bonds8

About (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 122228341) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID122228341
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Name(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane
SMILESCOCO[C@H](C[C@H]1COC(C)(C)O1)C[C@@H](C)C1SCCCS1
InChIInChI=1S/C16H30O4S2/c1-12(15-21-6-5-7-22-15)8-13(18-11-17-4)9-14-10-19-16(2,3)20-14/h12-15H,5-11H2,1-4H3/t12-,13+,14+/m1/s1
InChIKeyFEELUVGTAURPCA-RDBSUJKOSA-N
XLogP3.74
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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
(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
2-(2-Methyl-1,3-dioxolan-2-yl)-1-(2-propan-2-yl-1,3-dithian-2-yl)ethanol
CID 10989993
(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane
CID 11474487
[(4R,5R,6S)-6-[(1S)-1-(1,3-dithiolan-2-yl)propyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
CID 60056995
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10337704
(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10903246
[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
CID 10904550
(4S)-4-[(2S,4S)-4-(1,3-dithian-2-yl)pentan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11098266
(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane
CID 11133276

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane (CID 122228341) is (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane is COCO[C@H](C[C@H]1COC(C)(C)O1)C[C@@H](C)C1SCCCS1.
What is the InChIKey of (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is FEELUVGTAURPCA-RDBSUJKOSA-N. The full InChI is InChI=1S/C16H30O4S2/c1-12(15-21-6-5-7-22-15)8-13(18-11-17-4)9-14-10-19-16(2,3)20-14/h12-15H,5-11H2,1-4H3/t12-,13+,14+/m1/s1.
What are the key properties of (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 350.55 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 122228341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).