(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane

C16H30O2S2 — CID 10903246

IUPAC(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
SMILESCC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@@H](C)CC1SCCCS1
InChIInChI=1S/C16H30O2S2/c1-11(2)15-13(17-16(4,5)18-15)9-12(3)10-14-19-7-6-8-20-14/h11-15H,6-10H2,1-5H3/t12-,13-,15-/m1/s1
InChIKeySVJLMOXZESQHEV-UMVBOHGHSA-N
MW318.55 g/mol
LogP4.78
Rot. Bonds5

About (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane

(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane (PubChem CID 10903246) has the molecular formula C16H30O2S2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
PubChem CID10903246
Molecular FormulaC16H30O2S2
Molecular Weight318.55 g/mol
Exact Mass318.17
IUPAC Name(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
SMILESCC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@@H](C)CC1SCCCS1
InChIInChI=1S/C16H30O2S2/c1-11(2)15-13(17-16(4,5)18-15)9-12(3)10-14-19-7-6-8-20-14/h11-15H,6-10H2,1-5H3/t12-,13-,15-/m1/s1
InChIKeySVJLMOXZESQHEV-UMVBOHGHSA-N
XLogP4.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane with MolForge

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Related Compounds

(4R,5S,6S)-4-butan-2-yl-6-(1,3-dithian-2-ylmethyl)-2,2,5-trimethyl-1,3-dioxane
CID 13969348
(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
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
2-[(2R,4S)-5-(1,3-dithian-2-yl)-4-methylpentan-2-yl]-2-methyl-1,3-dioxolane
CID 138976453
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
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
7-(1-Methylethyl)-1,4-dioxa-8-thiaspiro[4.5]decane
CID 59332732
[(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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane (CID 10903246) is (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane is CC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@@H](C)CC1SCCCS1.
What is the InChIKey of (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
The InChIKey is SVJLMOXZESQHEV-UMVBOHGHSA-N. The full InChI is InChI=1S/C16H30O2S2/c1-11(2)15-13(17-16(4,5)18-15)9-12(3)10-14-19-7-6-8-20-14/h11-15H,6-10H2,1-5H3/t12-,13-,15-/m1/s1.
What are the key properties of (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane?
(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane has a molecular weight of 318.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane is sourced from PubChem (CID 10903246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).