2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane

C21H42O4S2 — CID 10938767

IUPAC2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane
SMILESCCC[C@H](CCC[C@H](C[C@H](C[C@H](CC1SCCCS1)OC)OC)OC)OC
InChIInChI=1S/C21H42O4S2/c1-6-9-17(22-2)10-7-11-18(23-3)14-19(24-4)15-20(25-5)16-21-26-12-8-13-27-21/h17-21H,6-16H2,1-5H3/t17-,18-,19-,20-/m1/s1
InChIKeyCZPZGLQBOLLNGY-UAFMIMERSA-N
MW422.70 g/mol
LogP5.38
Rot. Bonds16

About 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane

2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane (PubChem CID 10938767) has the molecular formula C21H42O4S2 and a molecular weight of 422.70 g/mol. Its IUPAC name is 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane
PubChem CID10938767
Molecular FormulaC21H42O4S2
Molecular Weight422.70 g/mol
Exact Mass422.25
IUPAC Name2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane
SMILESCCC[C@H](CCC[C@H](C[C@H](C[C@H](CC1SCCCS1)OC)OC)OC)OC
InChIInChI=1S/C21H42O4S2/c1-6-9-17(22-2)10-7-11-18(23-3)14-19(24-4)15-20(25-5)16-21-26-12-8-13-27-21/h17-21H,6-16H2,1-5H3/t17-,18-,19-,20-/m1/s1
InChIKeyCZPZGLQBOLLNGY-UAFMIMERSA-N
XLogP5.38
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.70
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane?
The IUPAC name of 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane (CID 10938767) is 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane.
What is the SMILES notation for 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane?
The canonical SMILES for 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane is CCC[C@H](CCC[C@H](C[C@H](C[C@H](CC1SCCCS1)OC)OC)OC)OC.
What is the InChIKey of 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane?
The InChIKey is CZPZGLQBOLLNGY-UAFMIMERSA-N. The full InChI is InChI=1S/C21H42O4S2/c1-6-9-17(22-2)10-7-11-18(23-3)14-19(24-4)15-20(25-5)16-21-26-12-8-13-27-21/h17-21H,6-16H2,1-5H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane?
2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane has a molecular weight of 422.70 g/mol, XLogP of 5.38, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R,6R,10R)-2,4,6,10-tetramethoxytridecyl]-1,3-dithiane is sourced from PubChem (CID 10938767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).