2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid

C12H14O5 — CID 58991000

IUPAC2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](CC(=O)O)CC[C@@H]2O1
InChIInChI=1S/C12H14O5/c1-2-8-6-12(7-13)10(16-8)4-3-9(17-12)5-11(14)15/h1,7-10H,3-6H2,(H,14,15)/t8-,9+,10-,12+/m0/s1
InChIKeyYEPKWUZXFNOEAB-MIZYBKAJSA-N
MW238.24 g/mol
LogP0.37
Rot. Bonds3

About 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid

2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid (PubChem CID 58991000) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
PubChem CID58991000
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid
SMILESC#C[C@H]1C[C@]2(C=O)O[C@@H](CC(=O)O)CC[C@@H]2O1
InChIInChI=1S/C12H14O5/c1-2-8-6-12(7-13)10(16-8)4-3-9(17-12)5-11(14)15/h1,7-10H,3-6H2,(H,14,15)/t8-,9+,10-,12+/m0/s1
InChIKeyYEPKWUZXFNOEAB-MIZYBKAJSA-N
XLogP0.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The IUPAC name of 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid (CID 58991000) is 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The canonical SMILES for 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid is C#C[C@H]1C[C@]2(C=O)O[C@@H](CC(=O)O)CC[C@@H]2O1.
What is the InChIKey of 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
The InChIKey is YEPKWUZXFNOEAB-MIZYBKAJSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-8-6-12(7-13)10(16-8)4-3-9(17-12)5-11(14)15/h1,7-10H,3-6H2,(H,14,15)/t8-,9+,10-,12+/m0/s1.
What are the key properties of 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid?
2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid has a molecular weight of 238.24 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aS,5R,7aS)-2-ethynyl-3a-formyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-5-yl]acetic acid is sourced from PubChem (CID 58991000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).