(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol

C15H28O5S2 — CID 10428113

IUPAC(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
SMILESCOC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CC1SCCCS1)OC
InChIInChI=1S/C15H28O5S2/c1-15(2)19-13(10(16)9-17-3)14(20-15)11(18-4)8-12-21-6-5-7-22-12/h10-14,16H,5-9H2,1-4H3/t10-,11+,13-,14-/m1/s1
InChIKeyKROXYPSRLDTADO-ZMJPVWNMSA-N
MW352.52 g/mol
LogP2.12
Rot. Bonds7

About (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol

(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol (PubChem CID 10428113) has the molecular formula C15H28O5S2 and a molecular weight of 352.52 g/mol. Its IUPAC name is (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol.

Molecular Properties

Compound Name(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
PubChem CID10428113
Molecular FormulaC15H28O5S2
Molecular Weight352.52 g/mol
Exact Mass352.14
IUPAC Name(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol
SMILESCOC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CC1SCCCS1)OC
InChIInChI=1S/C15H28O5S2/c1-15(2)19-13(10(16)9-17-3)14(20-15)11(18-4)8-12-21-6-5-7-22-12/h10-14,16H,5-9H2,1-4H3/t10-,11+,13-,14-/m1/s1
InChIKeyKROXYPSRLDTADO-ZMJPVWNMSA-N
XLogP2.12
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol?
The IUPAC name of (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol (CID 10428113) is (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol.
What is the SMILES notation for (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol?
The canonical SMILES for (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol is COC[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1[C@H](CC1SCCCS1)OC.
What is the InChIKey of (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol?
The InChIKey is KROXYPSRLDTADO-ZMJPVWNMSA-N. The full InChI is InChI=1S/C15H28O5S2/c1-15(2)19-13(10(16)9-17-3)14(20-15)11(18-4)8-12-21-6-5-7-22-12/h10-14,16H,5-9H2,1-4H3/t10-,11+,13-,14-/m1/s1.
What are the key properties of (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol?
(1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol has a molecular weight of 352.52 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4R,5R)-5-[(1S)-2-(1,3-dithian-2-yl)-1-methoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyethanol is sourced from PubChem (CID 10428113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).