(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane

C16H30O4S2 — CID 11824301

IUPAC(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane
SMILESCOC(C)(C)[C@@H]1OC(CC2SCCCS2)O[C@H]1C(C)(C)OC
InChIInChI=1S/C16H30O4S2/c1-15(2,17-5)13-14(16(3,4)18-6)20-11(19-13)10-12-21-8-7-9-22-12/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1
InChIKeyLOQYDEUUOCIHBJ-ZIAGYGMSSA-N
MW350.55 g/mol
LogP3.53
Rot. Bonds6

About (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane

(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane (PubChem CID 11824301) has the molecular formula C16H30O4S2 and a molecular weight of 350.55 g/mol. Its IUPAC name is (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane
PubChem CID11824301
Molecular FormulaC16H30O4S2
Molecular Weight350.55 g/mol
Exact Mass350.16
IUPAC Name(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane
SMILESCOC(C)(C)[C@@H]1OC(CC2SCCCS2)O[C@H]1C(C)(C)OC
InChIInChI=1S/C16H30O4S2/c1-15(2,17-5)13-14(16(3,4)18-6)20-11(19-13)10-12-21-8-7-9-22-12/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1
InChIKeyLOQYDEUUOCIHBJ-ZIAGYGMSSA-N
XLogP3.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.55
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane (CID 11824301) is (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane is COC(C)(C)[C@@H]1OC(CC2SCCCS2)O[C@H]1C(C)(C)OC.
What is the InChIKey of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane?
The InChIKey is LOQYDEUUOCIHBJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H30O4S2/c1-15(2,17-5)13-14(16(3,4)18-6)20-11(19-13)10-12-21-8-7-9-22-12/h11-14H,7-10H2,1-6H3/t13-,14-/m1/s1.
What are the key properties of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane?
(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane has a molecular weight of 350.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane is sourced from PubChem (CID 11824301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).