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

C8H12O4 — CID 132597080

IUPAC(3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)10-4)12-8(2,3)11-5/h4-6H,1-3H3/t4-,5+,6+/m0/s1
InChIKeyYUGRZMZGERGITJ-KVQBGUIXSA-N
MW172.18 g/mol
LogP0.45
Rot. Bonds

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

(3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 132597080) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID132597080
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESC[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C8H12O4/c1-4-5-6(7(9)10-4)12-8(2,3)11-5/h4-6H,1-3H3/t4-,5+,6+/m0/s1
InChIKeyYUGRZMZGERGITJ-KVQBGUIXSA-N
XLogP0.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-Hydroxymethyl-2,2-dimethyl-dihydro-furo(3,4-d)(1,3)dioxol-4-one
CID 500172
2,3-O-Isopropylidene-D-ribonolactone
CID 1268067
2,3-O-Isopropylidene-D-erythronolactone
CID 386843
Diethyl 1,4-dioxaspiro[4,4]nonan-2,3-dicarboxylate
CID 245393
2,2-Dimethyldihydrofuro(3,4-d)(1,3)dioxol-4(3aH)-one
CID 496107
(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 125494498
1,2-O-(Isopropylidene)-3-O-methyl-alpha-D-xylo-pentodialdo-1,4-furanose
CID 10932515
Dimethyl 1,4-dioxaspiro[4.4]nonane-2,3-dicarboxylate
CID 249518
Uemzyxsqhwvrna-wctzxxklsa-
CID 10899676
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21789934
(3aS,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 377713
(3aS,4S,6S,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carbaldehyde
CID 11264134

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 132597080) is (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is C[C@@H]1OC(=O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is YUGRZMZGERGITJ-KVQBGUIXSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-6(7(9)10-4)12-8(2,3)11-5/h4-6H,1-3H3/t4-,5+,6+/m0/s1.
What are the key properties of (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 172.18 g/mol, XLogP of 0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-2,2,6-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 132597080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).