(3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

C12H18O6 — CID 141230719

IUPAC(3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)OC=C([C@@H]2O[C@@H](O)[C@@H]3OC(C)(C)O[C@@H]32)O1
InChIInChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h5,7-10,13H,1-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyVPVCNRQMCZNPEW-SGIHWFKDSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds1

About (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol

(3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (PubChem CID 141230719) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.

Molecular Properties

Compound Name(3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
PubChem CID141230719
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
SMILESCC1(C)OC=C([C@@H]2O[C@@H](O)[C@@H]3OC(C)(C)O[C@@H]32)O1
InChIInChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h5,7-10,13H,1-4H3/t7-,8+,9+,10+/m0/s1
InChIKeyVPVCNRQMCZNPEW-SGIHWFKDSA-N
XLogP0.85
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The IUPAC name of (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol (CID 141230719) is (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol.
What is the SMILES notation for (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The canonical SMILES for (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is CC1(C)OC=C([C@@H]2O[C@@H](O)[C@@H]3OC(C)(C)O[C@@H]32)O1.
What is the InChIKey of (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
The InChIKey is VPVCNRQMCZNPEW-SGIHWFKDSA-N. The full InChI is InChI=1S/C12H18O6/c1-11(2)14-5-6(16-11)7-8-9(10(13)15-7)18-12(3,4)17-8/h5,7-10,13H,1-4H3/t7-,8+,9+,10+/m0/s1.
What are the key properties of (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol?
(3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol has a molecular weight of 258.27 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aR)-6-(2,2-dimethyl-1,3-dioxol-4-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol is sourced from PubChem (CID 141230719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).