(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one

C15H22O5 — CID 170134905

IUPAC(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
SMILESCC(C)(C)OO[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C15H22O5/c1-13(2,3)20-19-11-8-14(17)9-12(16)18-15(14)7-5-4-6-10(11)15/h4-5,10-11,17H,6-9H2,1-3H3/t10-,11-,14+,15-/m1/s1
InChIKeyMPDDRAQYYAJGSC-HKCMKHECSA-N
MW282.34 g/mol
LogP1.89
Rot. Bonds2

About (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one

(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one (PubChem CID 170134905) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one.

Molecular Properties

Compound Name(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
PubChem CID170134905
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one
SMILESCC(C)(C)OO[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13
InChIInChI=1S/C15H22O5/c1-13(2,3)20-19-11-8-14(17)9-12(16)18-15(14)7-5-4-6-10(11)15/h4-5,10-11,17H,6-9H2,1-3H3/t10-,11-,14+,15-/m1/s1
InChIKeyMPDDRAQYYAJGSC-HKCMKHECSA-N
XLogP1.89
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The IUPAC name of (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one (CID 170134905) is (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one.
What is the SMILES notation for (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The canonical SMILES for (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one is CC(C)(C)OO[C@@H]1C[C@]2(O)CC(=O)O[C@@]23CC=CC[C@H]13.
What is the InChIKey of (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
The InChIKey is MPDDRAQYYAJGSC-HKCMKHECSA-N. The full InChI is InChI=1S/C15H22O5/c1-13(2,3)20-19-11-8-14(17)9-12(16)18-15(14)7-5-4-6-10(11)15/h4-5,10-11,17H,6-9H2,1-3H3/t10-,11-,14+,15-/m1/s1.
What are the key properties of (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one?
(3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one has a molecular weight of 282.34 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-2-one is sourced from PubChem (CID 170134905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).