(3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid

C8H10O4 — CID 164674748

IUPAC(3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid
SMILESO=C1C[C@@H]2C[C@H](C(=O)O)C[C@@H]2O1
InChIInChI=1S/C8H10O4/c9-7-3-4-1-5(8(10)11)2-6(4)12-7/h4-6H,1-3H2,(H,10,11)/t4-,5-,6-/m0/s1
InChIKeyJMGUNUBPBZSFDH-ZLUOBGJFSA-N
MW170.16 g/mol
LogP0.41
Rot. Bonds1

About (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid

(3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid (PubChem CID 164674748) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid
PubChem CID164674748
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name(3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid
SMILESO=C1C[C@@H]2C[C@H](C(=O)O)C[C@@H]2O1
InChIInChI=1S/C8H10O4/c9-7-3-4-1-5(8(10)11)2-6(4)12-7/h4-6H,1-3H2,(H,10,11)/t4-,5-,6-/m0/s1
InChIKeyJMGUNUBPBZSFDH-ZLUOBGJFSA-N
XLogP0.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid with MolForge

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Related Compounds

(3aR,4S,5R,6aS)-(-)-Hexahydro-5-hydroxy-4-(hydroxymethyl)-2H-cyclopenta[b]furan-2-one
CID 2724453
(3aS,4R,5S,6aR)-5-hydroxy-4,5-dimethyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 86294723
(3aR,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11298203
Pestalotiolactone A
CID 132496982
Myrotheciumone A
CID 139585840
Gelsemiol
CID 10375526
Pestalotiolactone D
CID 146683067
5-Ethyl-5,6-dihydroxyhexahydro-2H-cyclopenta[b]furan-2-one
CID 395127
(+)-Corey lactone
CID 11084331
(3As,5r,6ar)-5-hydroxyhexahydro-1h-cyclo-penta[c]furan-1-one
CID 129396657
(3aR,4S,5R,6aS)-4-(hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl acetate
CID 10889249
(3aR,4S,5R,6aS)-Hexahydro-4-(hydroxymethyl)-5-methoxy-2H-cyclopentafuran-2-one
CID 25020819

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid?
The IUPAC name of (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid (CID 164674748) is (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid.
What is the SMILES notation for (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid?
The canonical SMILES for (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid is O=C1C[C@@H]2C[C@H](C(=O)O)C[C@@H]2O1.
What is the InChIKey of (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid?
The InChIKey is JMGUNUBPBZSFDH-ZLUOBGJFSA-N. The full InChI is InChI=1S/C8H10O4/c9-7-3-4-1-5(8(10)11)2-6(4)12-7/h4-6H,1-3H2,(H,10,11)/t4-,5-,6-/m0/s1.
What are the key properties of (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid?
(3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,6aS)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylic acid is sourced from PubChem (CID 164674748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).