2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate

C24H32O5 — CID 21335143

IUPAC2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCc1cc(C)c(C)c(C2=C(OC(=O)OCC(C)C)C3(CCCCC3)OC2=O)c1C
InChIInChI=1S/C24H32O5/c1-14(2)13-27-23(26)28-21-20(19-17(5)15(3)12-16(4)18(19)6)22(25)29-24(21)10-8-7-9-11-24/h12,14H,7-11,13H2,1-6H3
InChIKeyPFPYXVAANCMMJB-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.70
Rot. Bonds4

About 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate

2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 21335143) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Name2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID21335143
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCc1cc(C)c(C)c(C2=C(OC(=O)OCC(C)C)C3(CCCCC3)OC2=O)c1C
InChIInChI=1S/C24H32O5/c1-14(2)13-27-23(26)28-21-20(19-17(5)15(3)12-16(4)18(19)6)22(25)29-24(21)10-8-7-9-11-24/h12,14H,7-11,13H2,1-6H3
InChIKeyPFPYXVAANCMMJB-UHFFFAOYSA-N
XLogP5.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate (CID 21335143) is 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate is Cc1cc(C)c(C)c(C2=C(OC(=O)OCC(C)C)C3(CCCCC3)OC2=O)c1C.
What is the InChIKey of 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is PFPYXVAANCMMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-14(2)13-27-23(26)28-21-20(19-17(5)15(3)12-16(4)18(19)6)22(25)29-24(21)10-8-7-9-11-24/h12,14H,7-11,13H2,1-6H3.
What are the key properties of 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate?
2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 400.52 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl [2-oxo-3-(2,3,5,6-tetramethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 21335143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).