(3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one

C13H18O7 — CID 90402150

IUPAC(3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OCC(C2=C3OC(C)(C)O[C@]3(CO)C(=O)O2)O1
InChIInChI=1S/C13H18O7/c1-11(2)16-5-7(18-11)8-9-13(6-14,10(15)17-8)20-12(3,4)19-9/h7,14H,5-6H2,1-4H3/t7?,13-/m0/s1
InChIKeyRYIBFFYCQSNQTO-GRSHUZJTSA-N
MW286.28 g/mol
LogP0.42
Rot. Bonds2

About (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one

(3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one (PubChem CID 90402150) has the molecular formula C13H18O7 and a molecular weight of 286.28 g/mol. Its IUPAC name is (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one
PubChem CID90402150
Molecular FormulaC13H18O7
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OCC(C2=C3OC(C)(C)O[C@]3(CO)C(=O)O2)O1
InChIInChI=1S/C13H18O7/c1-11(2)16-5-7(18-11)8-9-13(6-14,10(15)17-8)20-12(3,4)19-9/h7,14H,5-6H2,1-4H3/t7?,13-/m0/s1
InChIKeyRYIBFFYCQSNQTO-GRSHUZJTSA-N
XLogP0.42
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one (CID 90402150) is (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one is CC1(C)OCC(C2=C3OC(C)(C)O[C@]3(CO)C(=O)O2)O1.
What is the InChIKey of (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one?
The InChIKey is RYIBFFYCQSNQTO-GRSHUZJTSA-N. The full InChI is InChI=1S/C13H18O7/c1-11(2)16-5-7(18-11)8-9-13(6-14,10(15)17-8)20-12(3,4)19-9/h7,14H,5-6H2,1-4H3/t7?,13-/m0/s1.
What are the key properties of (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one?
(3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one has a molecular weight of 286.28 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-3a-(hydroxymethyl)-2,2-dimethylfuro[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 90402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).