(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

C13H14O3 — CID 11830917

IUPAC(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESO=C1O[C@@H]2OCC[C@@H]2[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H14O3/c14-12-11(8-9-4-2-1-3-5-9)10-6-7-15-13(10)16-12/h1-5,10-11,13H,6-8H2/t10-,11+,13+/m1/s1
InChIKeyRRWQOKSOJBKXRC-MDZLAQPJSA-N
MW218.25 g/mol
LogP1.76
Rot. Bonds2

About (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one

(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (PubChem CID 11830917) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
PubChem CID11830917
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
SMILESO=C1O[C@@H]2OCC[C@@H]2[C@@H]1Cc1ccccc1
InChIInChI=1S/C13H14O3/c14-12-11(8-9-4-2-1-3-5-9)10-6-7-15-13(10)16-12/h1-5,10-11,13H,6-8H2/t10-,11+,13+/m1/s1
InChIKeyRRWQOKSOJBKXRC-MDZLAQPJSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one with MolForge

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Related Compounds

(3aR,4R,6aS)-4-(2,2-diphenylhydrazinyl)-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 101139723
(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
CID 10467527
(3aR,4S,7aS)-4-benzyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyran
CID 45277508
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
3-benzyl-2-methylideneoxolane
CID 173031154
(2S,3S)-3-benzyloxolan-2-ol
CID 86339403
(1S,4R,4aS,7aS)-1-benzyl-4-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 11402290
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
3-benzyl-4-(oxan-4-yl)piperidine-2,6-dione
CID 79309818
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963
2-phenylmethoxyoxetane
CID 23030739
(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole
CID 23649728

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The IUPAC name of (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one (CID 11830917) is (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one.
What is the SMILES notation for (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The canonical SMILES for (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is O=C1O[C@@H]2OCC[C@@H]2[C@@H]1Cc1ccccc1.
What is the InChIKey of (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
The InChIKey is RRWQOKSOJBKXRC-MDZLAQPJSA-N. The full InChI is InChI=1S/C13H14O3/c14-12-11(8-9-4-2-1-3-5-9)10-6-7-15-13(10)16-12/h1-5,10-11,13H,6-8H2/t10-,11+,13+/m1/s1.
What are the key properties of (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one?
(3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one has a molecular weight of 218.25 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-4-benzyl-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one is sourced from PubChem (CID 11830917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).