(3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one

C6H8O3 — CID 87221149

IUPAC(3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one
SMILES[2H]C1O[C@@]2([2H])OCC[C@H]2C1=O
InChIInChI=1S/C6H8O3/c7-5-3-9-6-4(5)1-2-8-6/h4,6H,1-3H2/t4-,6+/m0/s1/i3D,6D/t3?,4-,6+
InChIKeyZAOPDCXUXVLHMW-LUUHDIFMSA-N
MW130.14 g/mol
LogP-0.05
Rot. Bonds

About (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one

(3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one (PubChem CID 87221149) has the molecular formula C6H8O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one.

Molecular Properties

Compound Name(3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one
PubChem CID87221149
Molecular FormulaC6H8O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name(3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one
SMILES[2H]C1O[C@@]2([2H])OCC[C@H]2C1=O
InChIInChI=1S/C6H8O3/c7-5-3-9-6-4(5)1-2-8-6/h4,6H,1-3H2/t4-,6+/m0/s1/i3D,6D/t3?,4-,6+
InChIKeyZAOPDCXUXVLHMW-LUUHDIFMSA-N
XLogP-0.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one?
The IUPAC name of (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one (CID 87221149) is (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one.
What is the SMILES notation for (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one?
The canonical SMILES for (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one is [2H]C1O[C@@]2([2H])OCC[C@H]2C1=O.
What is the InChIKey of (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one?
The InChIKey is ZAOPDCXUXVLHMW-LUUHDIFMSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-3-9-6-4(5)1-2-8-6/h4,6H,1-3H2/t4-,6+/m0/s1/i3D,6D/t3?,4-,6+.
What are the key properties of (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one?
(3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one has a molecular weight of 130.14 g/mol, XLogP of -0.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5,6a-dideuterio-3,3a-dihydro-2H-furo[2,3-b]furan-4-one is sourced from PubChem (CID 87221149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).