(5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one

C13H20O2 — CID 101227694

IUPAC(5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one
SMILESCC1=CC[C@@H](C(C)(C)C)[C@]12COC(=O)C2
InChIInChI=1S/C13H20O2/c1-9-5-6-10(12(2,3)4)13(9)7-11(14)15-8-13/h5,10H,6-8H2,1-4H3/t10-,13+/m0/s1
InChIKeyCUBHXIBMZGMADO-GXFFZTMASA-N
MW208.30 g/mol
LogP2.93
Rot. Bonds

About (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one

(5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one (PubChem CID 101227694) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one.

Molecular Properties

Compound Name(5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one
PubChem CID101227694
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one
SMILESCC1=CC[C@@H](C(C)(C)C)[C@]12COC(=O)C2
InChIInChI=1S/C13H20O2/c1-9-5-6-10(12(2,3)4)13(9)7-11(14)15-8-13/h5,10H,6-8H2,1-4H3/t10-,13+/m0/s1
InChIKeyCUBHXIBMZGMADO-GXFFZTMASA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7R,9S)-7,9-dimethyl-2-oxaspiro[4.5]decan-3-one
CID 141026930
[(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate
CID 57224642
4,7,9-trimethyl-1-prop-1-en-2-ylspiro[4.5]dec-3-en-8-one
CID 154157892
2,4-dimethyl-2-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-3-en-1-ol
CID 139797420
[3-(fluoromethyl)-5-oxooxolan-3-yl] acetate
CID 69018685
(3-methyl-5-oxooxolan-3-yl) 2-iodo-2-methylbutanoate
CID 129121603
2-(3-methoxy-5-oxooxolan-3-yl)propan-2-yl 2,2-dimethylbutanoate
CID 23561928
(1S,6R)-1,9-dimethyl-5-methylidenebicyclo[4.3.1]dec-8-en-3-one
CID 100932753
(2S)-3,3-dimethyl-5-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-ol
CID 57067427
4,4-diaminooxolan-2-one
CID 123435745
(6S)-6-methylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 59229021
(3S)-3-tert-butyl-2,2-dimethylcyclopentan-1-one
CID 70539958

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one?
The IUPAC name of (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one (CID 101227694) is (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one.
What is the SMILES notation for (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one?
The canonical SMILES for (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one is CC1=CC[C@@H](C(C)(C)C)[C@]12COC(=O)C2.
What is the InChIKey of (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one?
The InChIKey is CUBHXIBMZGMADO-GXFFZTMASA-N. The full InChI is InChI=1S/C13H20O2/c1-9-5-6-10(12(2,3)4)13(9)7-11(14)15-8-13/h5,10H,6-8H2,1-4H3/t10-,13+/m0/s1.
What are the key properties of (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one?
(5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one has a molecular weight of 208.30 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-6-tert-butyl-9-methyl-2-oxaspiro[4.4]non-8-en-3-one is sourced from PubChem (CID 101227694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).