5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C8H12O4 — CID 130358900

IUPAC5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1C(OO)CC2OC(=O)CC21
InChIInChI=1S/C8H12O4/c1-4-5-2-8(9)11-7(5)3-6(4)12-10/h4-7,10H,2-3H2,1H3
InChIKeyPYDRPUJGYIQANH-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.82
Rot. Bonds1

About 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 130358900) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID130358900
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC1C(OO)CC2OC(=O)CC21
InChIInChI=1S/C8H12O4/c1-4-5-2-8(9)11-7(5)3-6(4)12-10/h4-7,10H,2-3H2,1H3
InChIKeyPYDRPUJGYIQANH-UHFFFAOYSA-N
XLogP0.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 130358900) is 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC1C(OO)CC2OC(=O)CC21.
What is the InChIKey of 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is PYDRPUJGYIQANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-4-5-2-8(9)11-7(5)3-6(4)12-10/h4-7,10H,2-3H2,1H3.
What are the key properties of 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroperoxy-4-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 130358900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).