5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C23H38O2 — CID 134869769

IUPAC5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C2(CO2)C1=O
InChIInChI=1S/C23H38O2/c1-19(2,3)14-15(20(4,5)6)17(22(10,11)12)23(13-25-23)18(24)16(14)21(7,8)9/h13H2,1-12H3
InChIKeySGNAHUBWMOPWNB-UHFFFAOYSA-N
MW346.56 g/mol
LogP6.12
Rot. Bonds

About 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 134869769) has the molecular formula C23H38O2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID134869769
Molecular FormulaC23H38O2
Molecular Weight346.56 g/mol
Exact Mass346.29
IUPAC Name5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C2(CO2)C1=O
InChIInChI=1S/C23H38O2/c1-19(2,3)14-15(20(4,5)6)17(22(10,11)12)23(13-25-23)18(24)16(14)21(7,8)9/h13H2,1-12H3
InChIKeySGNAHUBWMOPWNB-UHFFFAOYSA-N
XLogP6.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(2S*,3R*)-5,7-di-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 145722642
(3R)-5-tert-butyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104843
Ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 142133783
4-Pentadecyl-1-oxaspiro[2.5]octa-4,6-dien-8-one
CID 148241057
5-Tert-butyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 23519164
(2R)-2-acetyl-6,8-ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 101669247

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 134869769) is 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC(C)(C)C1=C(C(C)(C)C)C(C(C)(C)C)=C(C(C)(C)C)C2(CO2)C1=O.
What is the InChIKey of 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is SGNAHUBWMOPWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O2/c1-19(2,3)14-15(20(4,5)6)17(22(10,11)12)23(13-25-23)18(24)16(14)21(7,8)9/h13H2,1-12H3.
What are the key properties of 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 346.56 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetratert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 134869769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).