(3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C16H26O6 — CID 71171640

IUPAC(3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OCC([C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@@H]32)O1
InChIInChI=1S/C16H26O6/c1-5-15(6-2)18-9-10(20-15)11-12-13(14(17)19-11)22-16(7-3,8-4)21-12/h10-13H,5-9H2,1-4H3/t10?,11-,12+,13+/m0/s1
InChIKeyFGXMCUFHHJYVLH-FJAVPRTDSA-N
MW314.38 g/mol
LogP2.14
Rot. Bonds5

About (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 71171640) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID71171640
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCCC1(CC)OCC([C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@@H]32)O1
InChIInChI=1S/C16H26O6/c1-5-15(6-2)18-9-10(20-15)11-12-13(14(17)19-11)22-16(7-3,8-4)21-12/h10-13H,5-9H2,1-4H3/t10?,11-,12+,13+/m0/s1
InChIKeyFGXMCUFHHJYVLH-FJAVPRTDSA-N
XLogP2.14
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 71171640) is (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CCC1(CC)OCC([C@@H]2OC(=O)[C@@H]3OC(CC)(CC)O[C@@H]32)O1.
What is the InChIKey of (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is FGXMCUFHHJYVLH-FJAVPRTDSA-N. The full InChI is InChI=1S/C16H26O6/c1-5-15(6-2)18-9-10(20-15)11-12-13(14(17)19-11)22-16(7-3,8-4)21-12/h10-13H,5-9H2,1-4H3/t10?,11-,12+,13+/m0/s1.
What are the key properties of (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 314.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 71171640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).