ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C13H20O2 — CID 142133780

IUPACethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC.CC1=C[C@@]2(CO2)C(=O)C(C(C)C)=C1
InChIInChI=1S/C11H14O2.C2H6/c1-7(2)9-4-8(3)5-11(6-13-11)10(9)12;1-2/h4-5,7H,6H2,1-3H3;1-2H3/t11-;/m1./s1
InChIKeyMHGAJSNOWWSSGS-RFVHGSKJSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds1

About ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one

ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 142133780) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Nameethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID142133780
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Nameethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESCC.CC1=C[C@@]2(CO2)C(=O)C(C(C)C)=C1
InChIInChI=1S/C11H14O2.C2H6/c1-7(2)9-4-8(3)5-11(6-13-11)10(9)12;1-2/h4-5,7H,6H2,1-3H3;1-2H3/t11-;/m1./s1
InChIKeyMHGAJSNOWWSSGS-RFVHGSKJSA-N
XLogP2.89
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
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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Related Compounds

5,7-Ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674226
5-Tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674227
6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
5,6,7,8-Tetramethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 134892402
(2S*,3R*)-5,7-di-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 145722642
(3R)-5-cyclohexyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104833
(3R)-8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104840
(3R)-5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104841
(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
5,6,8-Trimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674228
5,8-Dimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 15343948

Frequently Asked Questions

What is the IUPAC name of ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 142133780) is ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one is CC.CC1=C[C@@]2(CO2)C(=O)C(C(C)C)=C1.
What is the InChIKey of ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is MHGAJSNOWWSSGS-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H14O2.C2H6/c1-7(2)9-4-8(3)5-11(6-13-11)10(9)12;1-2/h4-5,7H,6H2,1-3H3;1-2H3/t11-;/m1./s1.
What are the key properties of ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 208.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 142133780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).