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

C26H28O6 — CID 78222278

IUPACbenzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCc1ccc(C)c(OC2=COC3CC(OCC(=O)OCc4ccccc4)CCC3C2=O)c1
InChIInChI=1S/C26H28O6/c1-17-8-9-18(2)22(12-17)32-24-15-30-23-13-20(10-11-21(23)26(24)28)29-16-25(27)31-14-19-6-4-3-5-7-19/h3-9,12,15,20-21,23H,10-11,13-14,16H2,1-2H3
InChIKeyVSAFPGZXKFXFEI-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.42
Rot. Bonds7

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

benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78222278) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78222278
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Namebenzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCc1ccc(C)c(OC2=COC3CC(OCC(=O)OCc4ccccc4)CCC3C2=O)c1
InChIInChI=1S/C26H28O6/c1-17-8-9-18(2)22(12-17)32-24-15-30-23-13-20(10-11-21(23)26(24)28)29-16-25(27)31-14-19-6-4-3-5-7-19/h3-9,12,15,20-21,23H,10-11,13-14,16H2,1-2H3
InChIKeyVSAFPGZXKFXFEI-UHFFFAOYSA-N
XLogP4.42
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-ethoxyethyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78237790
3-(2,5-dimethylphenoxy)-7-[(2-methylphenyl)methoxy]-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78222572
[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-bromobenzoate
CID 78237804
3-phenoxy-7-phenylmethoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78203726
7-[(4-methylphenyl)methoxy]-3-naphthalen-2-yloxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237705
7-[(4-fluorophenyl)methoxy]-3-(3-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78221975
ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78246462
[3-(2-ethoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] cyclopropanecarboxylate
CID 78256660
[3-(2-bromophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-diethylcarbamate
CID 78213520
[3-(2-chlorophenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] furan-2-carboxylate
CID 78222350
3-(2-chlorophenoxy)-7-prop-2-enoxy-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78237821
7-methoxy-3-(4-methylphenoxy)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78205576

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The IUPAC name of benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78222278) is benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is Cc1ccc(C)c(OC2=COC3CC(OCC(=O)OCc4ccccc4)CCC3C2=O)c1.
What is the InChIKey of benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The InChIKey is VSAFPGZXKFXFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-17-8-9-18(2)22(12-17)32-24-15-30-23-13-20(10-11-21(23)26(24)28)29-16-25(27)31-14-19-6-4-3-5-7-19/h3-9,12,15,20-21,23H,10-11,13-14,16H2,1-2H3.
What are the key properties of benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 436.50 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(2,5-dimethylphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is sourced from PubChem (CID 78222278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).