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

C20H38O4S2 — CID 11133276

IUPAC(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane
SMILESCCC(CC)(OC)[C@@H]1OC(CC2SCCCS2)O[C@H]1C(CC)(CC)OC
InChIInChI=1S/C20H38O4S2/c1-7-19(8-2,21-5)17-18(20(9-3,10-4)22-6)24-15(23-17)14-16-25-12-11-13-26-16/h15-18H,7-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyZUALAFAZVICDSN-QZTJIDSGSA-N
MW406.65 g/mol
LogP5.09
Rot. Bonds10

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

(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane (PubChem CID 11133276) has the molecular formula C20H38O4S2 and a molecular weight of 406.65 g/mol. Its IUPAC name is (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane
PubChem CID11133276
Molecular FormulaC20H38O4S2
Molecular Weight406.65 g/mol
Exact Mass406.22
IUPAC Name(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane
SMILESCCC(CC)(OC)[C@@H]1OC(CC2SCCCS2)O[C@H]1C(CC)(CC)OC
InChIInChI=1S/C20H38O4S2/c1-7-19(8-2,21-5)17-18(20(9-3,10-4)22-6)24-15(23-17)14-16-25-12-11-13-26-16/h15-18H,7-14H2,1-6H3/t17-,18-/m1/s1
InChIKeyZUALAFAZVICDSN-QZTJIDSGSA-N
XLogP5.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane with MolForge

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Related Compounds

(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)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10903246
(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane
CID 11654644
(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(2-methoxypropan-2-yl)-1,3-dioxolane
CID 11824301
(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane
CID 122228341

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane (CID 11133276) is (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane is CCC(CC)(OC)[C@@H]1OC(CC2SCCCS2)O[C@H]1C(CC)(CC)OC.
What is the InChIKey of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane?
The InChIKey is ZUALAFAZVICDSN-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H38O4S2/c1-7-19(8-2,21-5)17-18(20(9-3,10-4)22-6)24-15(23-17)14-16-25-12-11-13-26-16/h15-18H,7-14H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of (4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane?
(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane has a molecular weight of 406.65 g/mol, XLogP of 5.09, 10 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(3-methoxypentan-3-yl)-1,3-dioxolane is sourced from PubChem (CID 11133276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).