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

C12H18O6 — CID 135016864

IUPAC(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OCC([C@@H]2OC(=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/h6-9H,5H2,1-4H3/t6?,7-,8+,9+/m0/s1
InChIKeyOFZPAXSEAVOAKB-GSLILNRNSA-N
MW258.27 g/mol
LogP0.58
Rot. Bonds1

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

(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 135016864) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID135016864
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)OCC([C@@H]2OC(=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/h6-9H,5H2,1-4H3/t6?,7-,8+,9+/m0/s1
InChIKeyOFZPAXSEAVOAKB-GSLILNRNSA-N
XLogP0.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

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(-)-Diacetone-2-keto-L-gulonic acid monohydrate
CID 72085
(3S,3aR,6R,6aR)-6-(acetyloxy)-2,5-dioxo-hexahydrofuro[3,2-b]furan-3-yl acetate
CID 688576
5-Deoxy-1,2-O-isopropylidene-alpha-D-xylo-hexofuranuronic acid gamma lactone
CID 10375517
2,3:5,6-Di-O-isopropylidene-L-gulonolactone
CID 568288
(1S,2R,6R,8S,9R)-4,4-dimethyl-9-(trifluoromethoxy)-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one
CID 138980615
(6-Acetyloxy-2,5-dioxo-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-3-yl) acetate
CID 1980
(3aR,5R,6aS)-5-((R)-2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyldihydrofuro[2,3-d][1,3]dioxol-6(3aH)-one
CID 7157055
5-(2,2-Dimethyl-[1,3]dioxolan-4-yl)-2,2-dimethyl-dihydro-furo[2,3-d][1,3]dioxol-6-one
CID 360941
2,3:4,6-Di-O-isopropylidene-L-Sorbosone
CID 10978128

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 135016864) is (3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-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-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)OCC([C@@H]2OC(=O)[C@@H]3OC(C)(C)O[C@@H]32)O1.
What is the InChIKey of (3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is OFZPAXSEAVOAKB-GSLILNRNSA-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/h6-9H,5H2,1-4H3/t6?,7-,8+,9+/m0/s1.
What are the key properties of (3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 258.27 g/mol, XLogP of 0.58, 1 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-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 135016864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).