[9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate

C21H26O5 — CID 59400619

IUPAC[9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)CC2(CCOCC2)C1
InChIInChI=1S/C21H26O5/c1-4-25-20(23)26-18-13-21(7-9-24-10-8-21)12-17(22)19(18)16-11-14(2)5-6-15(16)3/h5-6,11H,4,7-10,12-13H2,1-3H3
InChIKeyVCBXAWHSKDYUEL-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.35
Rot. Bonds3

About [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate

[9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate (PubChem CID 59400619) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate.

Molecular Properties

Compound Name[9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate
PubChem CID59400619
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)CC2(CCOCC2)C1
InChIInChI=1S/C21H26O5/c1-4-25-20(23)26-18-13-21(7-9-24-10-8-21)12-17(22)19(18)16-11-14(2)5-6-15(16)3/h5-6,11H,4,7-10,12-13H2,1-3H3
InChIKeyVCBXAWHSKDYUEL-UHFFFAOYSA-N
XLogP4.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate?
The IUPAC name of [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate (CID 59400619) is [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate.
What is the SMILES notation for [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate?
The canonical SMILES for [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate is CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)CC2(CCOCC2)C1.
What is the InChIKey of [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate?
The InChIKey is VCBXAWHSKDYUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-25-20(23)26-18-13-21(7-9-24-10-8-21)12-17(22)19(18)16-11-14(2)5-6-15(16)3/h5-6,11H,4,7-10,12-13H2,1-3H3.
What are the key properties of [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate?
[9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate has a molecular weight of 358.43 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2,5-dimethylphenyl)-10-oxo-3-oxaspiro[5.5]undec-8-en-8-yl] ethyl carbonate is sourced from PubChem (CID 59400619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).