(3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione

C13H12O4 — CID 134900469

IUPAC(3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione
SMILESO=C1C[C@H]2OC(=O)[C@H](Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C13H12O4/c14-11-7-10-12(17-11)9(13(15)16-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-,12-/m1/s1
InChIKeyPJMLFRKUUDXDHE-CKYFFXLPSA-N
MW232.23 g/mol
LogP1.09
Rot. Bonds2

About (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione

(3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione (PubChem CID 134900469) has the molecular formula C13H12O4 and a molecular weight of 232.23 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione
PubChem CID134900469
Molecular FormulaC13H12O4
Molecular Weight232.23 g/mol
Exact Mass232.07
IUPAC Name(3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione
SMILESO=C1C[C@H]2OC(=O)[C@H](Cc3ccccc3)[C@H]2O1
InChIInChI=1S/C13H12O4/c14-11-7-10-12(17-11)9(13(15)16-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-,12-/m1/s1
InChIKeyPJMLFRKUUDXDHE-CKYFFXLPSA-N
XLogP1.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449319
3-Benzyloxolan-2-one
CID 562758
Dihydro-4-(phenylmethyl)-2(3H)-furanone
CID 5150640
(3R,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan-2-one
CID 15449320
(2R,3S,3aR,6aR)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 46897991
(2S,3R,3aS,6aS)-2-benzyl-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 72191686
(2S,3R,3aR,6aR)-3-hydroxy-2-[(R)-iodo(phenyl)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 137637169
(2S,3R,3aR,6aR)-2-[(S)-fluoro(phenyl)methyl]-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 137642732
Plakortolide
CID 6475980
Plakortolide G
CID 6475982
Plakortolide D
CID 10047540
Plakortolide ether
CID 10248725

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione?
The IUPAC name of (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione (CID 134900469) is (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione.
What is the SMILES notation for (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione?
The canonical SMILES for (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione is O=C1C[C@H]2OC(=O)[C@H](Cc3ccccc3)[C@H]2O1.
What is the InChIKey of (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione?
The InChIKey is PJMLFRKUUDXDHE-CKYFFXLPSA-N. The full InChI is InChI=1S/C13H12O4/c14-11-7-10-12(17-11)9(13(15)16-10)6-8-4-2-1-3-5-8/h1-5,9-10,12H,6-7H2/t9-,10-,12-/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione?
(3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione has a molecular weight of 232.23 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-benzyl-3,3a,6,6a-tetrahydrofuro[3,2-b]furan-2,5-dione is sourced from PubChem (CID 134900469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).