2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate

C16H24O5 — CID 86690104

IUPAC2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC(C)(C)C)CC2CC(=O)CC2C1
InChIInChI=1S/C16H24O5/c1-5-20-13(18)16(14(19)21-15(2,3)4)8-10-6-12(17)7-11(10)9-16/h10-11H,5-9H2,1-4H3
InChIKeyPPEXRIVGYHKJAP-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.27
Rot. Bonds3

About 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate

2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate (PubChem CID 86690104) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate.

Molecular Properties

Compound Name2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
PubChem CID86690104
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OC(C)(C)C)CC2CC(=O)CC2C1
InChIInChI=1S/C16H24O5/c1-5-20-13(18)16(14(19)21-15(2,3)4)8-10-6-12(17)7-11(10)9-16/h10-11H,5-9H2,1-4H3
InChIKeyPPEXRIVGYHKJAP-UHFFFAOYSA-N
XLogP2.27
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The IUPAC name of 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate (CID 86690104) is 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate.
What is the SMILES notation for 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The canonical SMILES for 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OC(C)(C)C)CC2CC(=O)CC2C1.
What is the InChIKey of 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
The InChIKey is PPEXRIVGYHKJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-5-20-13(18)16(14(19)21-15(2,3)4)8-10-6-12(17)7-11(10)9-16/h10-11H,5-9H2,1-4H3.
What are the key properties of 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate?
2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate has a molecular weight of 296.36 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O'-tert-butyl 2-O-ethyl 5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2,2-dicarboxylate is sourced from PubChem (CID 86690104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).