[(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate

C9H10O5 — CID 59444807

IUPAC[(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate
SMILESO=CO[C@@H]1CC2OC(=O)C[C@@H]2C1C=O
InChIInChI=1S/C9H10O5/c10-3-6-5-1-9(12)14-8(5)2-7(6)13-4-11/h3-8H,1-2H2/t5-,6?,7-,8?/m1/s1
InChIKeyMKNNVRQIYJHHSS-RYVOCIFZSA-N
MW198.17 g/mol
LogP-0.32
Rot. Bonds3

About [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate

[(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate (PubChem CID 59444807) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate.

Molecular Properties

Compound Name[(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate
PubChem CID59444807
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name[(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate
SMILESO=CO[C@@H]1CC2OC(=O)C[C@@H]2C1C=O
InChIInChI=1S/C9H10O5/c10-3-6-5-1-9(12)14-8(5)2-7(6)13-4-11/h3-8H,1-2H2/t5-,6?,7-,8?/m1/s1
InChIKeyMKNNVRQIYJHHSS-RYVOCIFZSA-N
XLogP-0.32
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate?
The IUPAC name of [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate (CID 59444807) is [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate.
What is the SMILES notation for [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate?
The canonical SMILES for [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate is O=CO[C@@H]1CC2OC(=O)C[C@@H]2C1C=O.
What is the InChIKey of [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate?
The InChIKey is MKNNVRQIYJHHSS-RYVOCIFZSA-N. The full InChI is InChI=1S/C9H10O5/c10-3-6-5-1-9(12)14-8(5)2-7(6)13-4-11/h3-8H,1-2H2/t5-,6?,7-,8?/m1/s1.
What are the key properties of [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate?
[(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate has a molecular weight of 198.17 g/mol, XLogP of -0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R)-4-formyl-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] formate is sourced from PubChem (CID 59444807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).