[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol

C15H26O5S2 — CID 577220

IUPAC[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
SMILESCC1(C)OCC(C2OC(C)(C)OC2C(O)C2SCCCS2)O1
InChIInChI=1S/C15H26O5S2/c1-14(2)17-8-9(18-14)11-12(20-15(3,4)19-11)10(16)13-21-6-5-7-22-13/h9-13,16H,5-8H2,1-4H3
InChIKeyVVNAEBIQEHQUMT-UHFFFAOYSA-N
MW350.50 g/mol
LogP2.22
Rot. Bonds3

About [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol

[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol (PubChem CID 577220) has the molecular formula C15H26O5S2 and a molecular weight of 350.50 g/mol. Its IUPAC name is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol.

Molecular Properties

Compound Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
PubChem CID577220
Molecular FormulaC15H26O5S2
Molecular Weight350.50 g/mol
Exact Mass350.12
IUPAC Name[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol
SMILESCC1(C)OCC(C2OC(C)(C)OC2C(O)C2SCCCS2)O1
InChIInChI=1S/C15H26O5S2/c1-14(2)17-8-9(18-14)11-12(20-15(3,4)19-11)10(16)13-21-6-5-7-22-13/h9-13,16H,5-8H2,1-4H3
InChIKeyVVNAEBIQEHQUMT-UHFFFAOYSA-N
XLogP2.22
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol?
The IUPAC name of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol (CID 577220) is [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol.
What is the SMILES notation for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol?
The canonical SMILES for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol is CC1(C)OCC(C2OC(C)(C)OC2C(O)C2SCCCS2)O1.
What is the InChIKey of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol?
The InChIKey is VVNAEBIQEHQUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5S2/c1-14(2)17-8-9(18-14)11-12(20-15(3,4)19-11)10(16)13-21-6-5-7-22-13/h9-13,16H,5-8H2,1-4H3.
What are the key properties of [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol?
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol has a molecular weight of 350.50 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-(1,3-dithian-2-yl)methanol is sourced from PubChem (CID 577220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).