(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione

C7H8O5 — CID 54079768

IUPAC(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione
SMILESCC1(C)O[C@@H]2C(=O)OC(=O)[C@@H]2O1
InChIInChI=1S/C7H8O5/c1-7(2)11-3-4(12-7)6(9)10-5(3)8/h3-4H,1-2H3/t3-,4+
InChIKeyMMGPOKTWTFRTJW-ZXZARUISSA-N
MW172.14 g/mol
LogP-0.41
Rot. Bonds

About (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione

(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione (PubChem CID 54079768) has the molecular formula C7H8O5 and a molecular weight of 172.14 g/mol. Its IUPAC name is (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione
PubChem CID54079768
Molecular FormulaC7H8O5
Molecular Weight172.14 g/mol
Exact Mass172.04
IUPAC Name(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione
SMILESCC1(C)O[C@@H]2C(=O)OC(=O)[C@@H]2O1
InChIInChI=1S/C7H8O5/c1-7(2)11-3-4(12-7)6(9)10-5(3)8/h3-4H,1-2H3/t3-,4+
InChIKeyMMGPOKTWTFRTJW-ZXZARUISSA-N
XLogP-0.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione with MolForge

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Related Compounds

(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
Methyl (4S,5R)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 6544468
2,3-O-Isopropylidene-D-erythronolactone
CID 386843
Methyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 853434
(4R,5R)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 774789
Diethyl 1,3-dioxolane-4,5-dicarboxylate
CID 575846
Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 615621
2,2-Dimethyldihydrofuro(3,4-d)(1,3)dioxol-4(3aH)-one
CID 496107
4,5-Diethyl 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 67805693
(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 125494498
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21789934

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione?
The IUPAC name of (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione (CID 54079768) is (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione.
What is the SMILES notation for (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione?
The canonical SMILES for (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione is CC1(C)O[C@@H]2C(=O)OC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione?
The InChIKey is MMGPOKTWTFRTJW-ZXZARUISSA-N. The full InChI is InChI=1S/C7H8O5/c1-7(2)11-3-4(12-7)6(9)10-5(3)8/h3-4H,1-2H3/t3-,4+.
What are the key properties of (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione?
(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione has a molecular weight of 172.14 g/mol, XLogP of -0.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione is sourced from PubChem (CID 54079768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).