dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate

C18H26O5 — CID 177248585

IUPACdimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
SMILESCOC(=O)C1=COC2(CCC(C(C)(C)C)CC2)C(C(=O)OC)=C1
InChIInChI=1S/C18H26O5/c1-17(2,3)13-6-8-18(9-7-13)14(16(20)22-5)10-12(11-23-18)15(19)21-4/h10-11,13H,6-9H2,1-5H3
InChIKeyKITVMMPLWMRQAS-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.15
Rot. Bonds2

About dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate

dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate (PubChem CID 177248585) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
PubChem CID177248585
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Namedimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
SMILESCOC(=O)C1=COC2(CCC(C(C)(C)C)CC2)C(C(=O)OC)=C1
InChIInChI=1S/C18H26O5/c1-17(2,3)13-6-8-18(9-7-13)14(16(20)22-5)10-12(11-23-18)15(19)21-4/h10-11,13H,6-9H2,1-5H3
InChIKeyKITVMMPLWMRQAS-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (1S,2R,4aS,5R,8aS)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2E)-2-(2-oxofuran-3-ylidene)ethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 145993903
Dimethyl 9-(trifluoromethyl)-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248621
(1S*,5R*)-Methyl 3-acetyl-4,4-dimethyl-1,5-bis(3-methylbut-2-en-1-yl)-2-((3-methylbut-2-en-1-yl)oxy)cyclohex-2-enecarboxylate
CID 53364438
(1S*,5R*)-Methyl 3-acetyl-1,4,4-trimethyl-5-(3-methylbut-2-en-1-yl)-2-((3-methylbut-2-en-1-yl)oxy)cyclohex-2-enecarboxylate
CID 53364452
(1S*,5R*)-Methyl 3-acetyl-5-((E)-3,7-dimethylocta-2,6-dien-1-yl)-4,4-dimethyl-1-(3-methylbut-2-en-1-yl)-2-((3-methylbut-2-en-1-yl)oxy)cyclohex-2-enecarboxylate
CID 53364453
Methyl 8-tert-butyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxylate
CID 101497107
diethyl 4-ethenyl-5,7-dimethoxy-3,4,4a,8a-tetrahydro-1H-naphthalene-2,2-dicarboxylate
CID 135017384
Dimethyl 10-methyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248586
Dimethyl 2-methyl-2-pentylpyran-3,5-dicarboxylate
CID 177248587
dimethyl 2-cyclohexyl-2H-pyran-3,5-dicarboxylate
CID 177248593
Dimethyl 9-methyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248595
Dimethyl 8,10-dimethyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate
CID 177248596

Frequently Asked Questions

What is the IUPAC name of dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
The IUPAC name of dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate (CID 177248585) is dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
The canonical SMILES for dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate is COC(=O)C1=COC2(CCC(C(C)(C)C)CC2)C(C(=O)OC)=C1.
What is the InChIKey of dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
The InChIKey is KITVMMPLWMRQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-17(2,3)13-6-8-18(9-7-13)14(16(20)22-5)10-12(11-23-18)15(19)21-4/h10-11,13H,6-9H2,1-5H3.
What are the key properties of dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate?
dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate has a molecular weight of 322.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 9-tert-butyl-1-oxaspiro[5.5]undeca-2,4-diene-3,5-dicarboxylate is sourced from PubChem (CID 177248585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).