[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate

C21H26O5 — CID 78222253

IUPAC[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate
SMILESCc1ccc(C)c(OC2=COC3CC(OC(=O)C(C)C)CCC3C2=O)c1
InChIInChI=1S/C21H26O5/c1-12(2)21(23)25-15-7-8-16-18(10-15)24-11-19(20(16)22)26-17-9-13(3)5-6-14(17)4/h5-6,9,11-12,15-16,18H,7-8,10H2,1-4H3
InChIKeyMMEPVOYOYMJMJU-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.86
Rot. Bonds4

About [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate

[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate (PubChem CID 78222253) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate
PubChem CID78222253
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate
SMILESCc1ccc(C)c(OC2=COC3CC(OC(=O)C(C)C)CCC3C2=O)c1
InChIInChI=1S/C21H26O5/c1-12(2)21(23)25-15-7-8-16-18(10-15)24-11-19(20(16)22)26-17-9-13(3)5-6-14(17)4/h5-6,9,11-12,15-16,18H,7-8,10H2,1-4H3
InChIKeyMMEPVOYOYMJMJU-UHFFFAOYSA-N
XLogP3.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate with MolForge

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Related Compounds

[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
CID 78237804
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-methoxybenzoate
CID 78222276
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-chlorobenzoate
CID 78237792
3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78222572
2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78237790
benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78222278
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-methylbenzoate
CID 78238758
[3-(3-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-bromobenzoate
CID 78224357
(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate
CID 78222250
[3-(4-tert-butylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 5-bromopyridine-3-carboxylate
CID 78237628
[3-(4-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-chlorobenzoate
CID 78222071

Frequently Asked Questions

What is the IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate?
The IUPAC name of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate (CID 78222253) is [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate.
What is the SMILES notation for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate?
The canonical SMILES for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate is Cc1ccc(C)c(OC2=COC3CC(OC(=O)C(C)C)CCC3C2=O)c1.
What is the InChIKey of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate?
The InChIKey is MMEPVOYOYMJMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-12(2)21(23)25-15-7-8-16-18(10-15)24-11-19(20(16)22)26-17-9-13(3)5-6-14(17)4/h5-6,9,11-12,15-16,18H,7-8,10H2,1-4H3.
What are the key properties of [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate?
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate has a molecular weight of 358.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 2-methylpropanoate is sourced from PubChem (CID 78222253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).