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

C18H26O7 — CID 166753571

IUPACethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESCCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2[C@H](OOC(C)(C)C)C[C@]13O
InChIInChI=1S/C18H26O7/c1-5-22-14(19)13-15(20)23-18-9-7-6-8-11(18)12(10-17(13,18)21)24-25-16(2,3)4/h6-7,11-13,21H,5,8-10H2,1-4H3/t11-,12-,13?,17+,18-/m1/s1
InChIKeyZWKIRAXVDKECER-ALUFBJRVSA-N
MW354.40 g/mol
LogP1.68
Rot. Bonds4

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

ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (PubChem CID 166753571) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
PubChem CID166753571
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Nameethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate
SMILESCCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2[C@H](OOC(C)(C)C)C[C@]13O
InChIInChI=1S/C18H26O7/c1-5-22-14(19)13-15(20)23-18-9-7-6-8-11(18)12(10-17(13,18)21)24-25-16(2,3)4/h6-7,11-13,21H,5,8-10H2,1-4H3/t11-,12-,13?,17+,18-/m1/s1
InChIKeyZWKIRAXVDKECER-ALUFBJRVSA-N
XLogP1.68
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The IUPAC name of ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate (CID 166753571) is ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate.
What is the SMILES notation for ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The canonical SMILES for ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is CCOC(=O)C1C(=O)O[C@]23CC=CC[C@@H]2[C@H](OOC(C)(C)C)C[C@]13O.
What is the InChIKey of ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
The InChIKey is ZWKIRAXVDKECER-ALUFBJRVSA-N. The full InChI is InChI=1S/C18H26O7/c1-5-22-14(19)13-15(20)23-18-9-7-6-8-11(18)12(10-17(13,18)21)24-25-16(2,3)4/h6-7,11-13,21H,5,8-10H2,1-4H3/t11-,12-,13?,17+,18-/m1/s1.
What are the key properties of ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate?
ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate has a molecular weight of 354.40 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,5R,5aR,9aR)-5-tert-butylperoxy-3a-hydroxy-2-oxo-3,4,5,5a,6,9-hexahydroindeno[7a,1-b]furan-3-carboxylate is sourced from PubChem (CID 166753571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).