(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione

C17H24O3 — CID 102100747

IUPAC(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
SMILESCC(C)(C)C1=C[C@@]2(CCC(=O)O2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H24O3/c1-15(2,3)11-9-12(16(4,5)6)14(19)17(10-11)8-7-13(18)20-17/h9-10H,7-8H2,1-6H3/t17-/m0/s1
InChIKeyZQQIOPIVOQERNV-KRWDZBQOSA-N
MW276.38 g/mol
LogP3.59
Rot. Bonds

About (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione

(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione (PubChem CID 102100747) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione.

Molecular Properties

Compound Name(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
PubChem CID102100747
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione
SMILESCC(C)(C)C1=C[C@@]2(CCC(=O)O2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C17H24O3/c1-15(2,3)11-9-12(16(4,5)6)14(19)17(10-11)8-7-13(18)20-17/h9-10H,7-8H2,1-6H3/t17-/m0/s1
InChIKeyZQQIOPIVOQERNV-KRWDZBQOSA-N
XLogP3.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
The IUPAC name of (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione (CID 102100747) is (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione.
What is the SMILES notation for (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
The canonical SMILES for (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione is CC(C)(C)C1=C[C@@]2(CCC(=O)O2)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
The InChIKey is ZQQIOPIVOQERNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24O3/c1-15(2,3)11-9-12(16(4,5)6)14(19)17(10-11)8-7-13(18)20-17/h9-10H,7-8H2,1-6H3/t17-/m0/s1.
What are the key properties of (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione?
(5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione has a molecular weight of 276.38 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7,9-ditert-butyl-1-oxaspiro[4.5]deca-7,9-diene-2,6-dione is sourced from PubChem (CID 102100747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).