5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol

C12H20O7 — CID 538763

IUPAC5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol
SMILESCC1(C)OCC(C2OC3OC(C)(C)OC3C2(O)O)O1
InChIInChI=1S/C12H20O7/c1-10(2)15-5-6(17-10)7-12(13,14)8-9(16-7)19-11(3,4)18-8/h6-9,13-14H,5H2,1-4H3
InChIKeyBGNGIHFLGJGMFF-UHFFFAOYSA-N
MW276.29 g/mol
LogP-0.30
Rot. Bonds1

About 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol

5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol (PubChem CID 538763) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol.

Molecular Properties

Compound Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol
PubChem CID538763
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol
SMILESCC1(C)OCC(C2OC3OC(C)(C)OC3C2(O)O)O1
InChIInChI=1S/C12H20O7/c1-10(2)15-5-6(17-10)7-12(13,14)8-9(16-7)19-11(3,4)18-8/h6-9,13-14H,5H2,1-4H3
InChIKeyBGNGIHFLGJGMFF-UHFFFAOYSA-N
XLogP-0.30
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol?
The IUPAC name of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol (CID 538763) is 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol.
What is the SMILES notation for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol?
The canonical SMILES for 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol is CC1(C)OCC(C2OC3OC(C)(C)OC3C2(O)O)O1.
What is the InChIKey of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol?
The InChIKey is BGNGIHFLGJGMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O7/c1-10(2)15-5-6(17-10)7-12(13,14)8-9(16-7)19-11(3,4)18-8/h6-9,13-14H,5H2,1-4H3.
What are the key properties of 5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol?
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol has a molecular weight of 276.29 g/mol, XLogP of -0.30, 1 rotatable bonds, 2 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-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol is sourced from PubChem (CID 538763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).