(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

C13H14O5 — CID 71720933

IUPAC(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILES[3H]C1C[C@@H]2OC(=O)/C(=C/O[C@H]3C=C(C)C(=O)O3)[C@@H]2C1[3H]
InChIInChI=1S/C13H14O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h5-6,8,10-11H,2-4H2,1H3/b9-6+/t8-,10-,11+/m0/s1/i2T,3T/t2?,3?,8-,10-,11+
InChIKeyQLKSFDGUSDSNLG-CVDVIAKHSA-N
MW254.27 g/mol
LogP1.44
Rot. Bonds2

About (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one

(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (PubChem CID 71720933) has the molecular formula C13H14O5 and a molecular weight of 254.27 g/mol. Its IUPAC name is (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
PubChem CID71720933
Molecular FormulaC13H14O5
Molecular Weight254.27 g/mol
Exact Mass254.10
IUPAC Name(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
SMILES[3H]C1C[C@@H]2OC(=O)/C(=C/O[C@H]3C=C(C)C(=O)O3)[C@@H]2C1[3H]
InChIInChI=1S/C13H14O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h5-6,8,10-11H,2-4H2,1H3/b9-6+/t8-,10-,11+/m0/s1/i2T,3T/t2?,3?,8-,10-,11+
InChIKeyQLKSFDGUSDSNLG-CVDVIAKHSA-N
XLogP1.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Sorgolactone
CID 5281395
(3Z)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 131752688
(3Z,3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 15337956
dl-3-[[2,5-dihydro-3-methyl-2-oxo-5-furanyl]oxo]methylene-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 11311214
(-)-Sorgolactone
CID 10686876
3-{[(3-methyl-5-oxo-2,5-dihydro-2-furanyl)oxy]methylene}-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-one
CID 11840441
methyl (2Z)-2-[(3aS,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-ylidene]acetate
CID 10726533
methyl (2Z)-2-[(3aR,6aS)-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-3-ylidene]acetate
CID 102063209
(3aR,8S,8bS)-8-methyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 442087
((c)I)-sorgolactone
CID 5088907
(3E)-8-methyl-3-[(4-methyl-5-oxo-2H-furan-2-yl)oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 6267087
(3E,3aR,8bS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5,6,7,8,8b-hexahydro-3aH-indeno[1,2-b]furan-2-one
CID 10756754

Frequently Asked Questions

What is the IUPAC name of (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The IUPAC name of (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one (CID 71720933) is (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The canonical SMILES for (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is [3H]C1C[C@@H]2OC(=O)/C(=C/O[C@H]3C=C(C)C(=O)O3)[C@@H]2C1[3H].
What is the InChIKey of (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
The InChIKey is QLKSFDGUSDSNLG-CVDVIAKHSA-N. The full InChI is InChI=1S/C13H14O5/c1-7-5-11(18-12(7)14)16-6-9-8-3-2-4-10(8)17-13(9)15/h5-6,8,10-11H,2-4H2,1H3/b9-6+/t8-,10-,11+/m0/s1/i2T,3T/t2?,3?,8-,10-,11+.
What are the key properties of (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one?
(3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one has a molecular weight of 254.27 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,3aS,6aS)-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4,5-ditritio-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one is sourced from PubChem (CID 71720933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).