[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate

C30H38O4 — CID 71089057

IUPAC[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate
SMILESCc1cc(C)c(C2=C(OC(=O)CC34CC5CCCC(C3)C(C5)C4)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C30H38O4/c1-18-11-19(2)25(20(3)12-18)26-27(30(34-28(26)32)9-4-5-10-30)33-24(31)17-29-14-21-7-6-8-22(15-29)23(13-21)16-29/h11-12,21-23H,4-10,13-17H2,1-3H3
InChIKeySPAFWKXQEFPPMR-UHFFFAOYSA-N
MW462.63 g/mol
LogP6.73
Rot. Bonds4

About [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate

[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate (PubChem CID 71089057) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate.

Molecular Properties

Compound Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate
PubChem CID71089057
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate
SMILESCc1cc(C)c(C2=C(OC(=O)CC34CC5CCCC(C3)C(C5)C4)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C30H38O4/c1-18-11-19(2)25(20(3)12-18)26-27(30(34-28(26)32)9-4-5-10-30)33-24(31)17-29-14-21-7-6-8-22(15-29)23(13-21)16-29/h11-12,21-23H,4-10,13-17H2,1-3H3
InChIKeySPAFWKXQEFPPMR-UHFFFAOYSA-N
XLogP6.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate with MolForge

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Related Compounds

Spiromesifen
CID 9907412
4-Methoxy-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-2-one
CID 76331067
[2-Oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2,2-dimethylpropanoate
CID 11348842
[3-(3-Fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 21335109
[3-(3-Fluoro-2,4,6-trimethylphenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl] acetate
CID 21335110
[3-[5-(4-Fluorophenyl)-2-methylphenyl]-2-oxo-1-oxaspiro[4.4]non-3-en-4-yl] 2-methylpropanoate
CID 58545487
[8,8-Difluoro-2-oxo-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
CID 89969274
[2-Oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate
CID 138976917
[2-Oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate
CID 16752776
[2,8-Dioxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 21134178
2-Methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate
CID 21335143
[2-Oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] 3,3-dimethylbutanoate
CID 22961364

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate?
The IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate (CID 71089057) is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate.
What is the SMILES notation for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate?
The canonical SMILES for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate is Cc1cc(C)c(C2=C(OC(=O)CC34CC5CCCC(C3)C(C5)C4)C3(CCCC3)OC2=O)c(C)c1.
What is the InChIKey of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate?
The InChIKey is SPAFWKXQEFPPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O4/c1-18-11-19(2)25(20(3)12-18)26-27(30(34-28(26)32)9-4-5-10-30)33-24(31)17-29-14-21-7-6-8-22(15-29)23(13-21)16-29/h11-12,21-23H,4-10,13-17H2,1-3H3.
What are the key properties of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate?
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate has a molecular weight of 462.63 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 2-(1-tricyclo[5.3.1.03,9]undecanyl)acetate is sourced from PubChem (CID 71089057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).