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

C24H30O6 — CID 78222004

IUPACcyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCOc1ccccc1C1=COC2CC(OCC(=O)OC3CCCCC3)CCC2C1=O
InChIInChI=1S/C24H30O6/c1-27-21-10-6-5-9-18(21)20-14-29-22-13-17(11-12-19(22)24(20)26)28-15-23(25)30-16-7-3-2-4-8-16/h5-6,9-10,14,16-17,19,22H,2-4,7-8,11-13,15H2,1H3
InChIKeyZYOQBUXCHWEAOK-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.07
Rot. Bonds6

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

cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (PubChem CID 78222004) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
PubChem CID78222004
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namecyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
SMILESCOc1ccccc1C1=COC2CC(OCC(=O)OC3CCCCC3)CCC2C1=O
InChIInChI=1S/C24H30O6/c1-27-21-10-6-5-9-18(21)20-14-29-22-13-17(11-12-19(22)24(20)26)28-15-23(25)30-16-7-3-2-4-8-16/h5-6,9-10,14,16-17,19,22H,2-4,7-8,11-13,15H2,1H3
InChIKeyZYOQBUXCHWEAOK-UHFFFAOYSA-N
XLogP4.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[2-(4-bromophenyl)-2-oxoethoxy]-3-(2-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78256136
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 4-fluorobenzoate
CID 78236614
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] prop-2-enyl carbonate
CID 78237959
benzyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoate
CID 78221995
[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] 3-nitrobenzoate
CID 78226165
ethyl 2-[[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78246462
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] benzoate
CID 78236582
3-(2-methoxyphenyl)-7-(4-methylanilino)-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 78461658
propan-2-yl 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate
CID 78221999
[3-(2-methoxyphenoxy)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] N,N-dimethylcarbamate
CID 78236608
7-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-3-phenyl-4a,5,6,7,8,8a-hexahydrochromen-4-one
CID 73401562
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
CID 78236551

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The IUPAC name of cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate (CID 78222004) is cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate.
What is the SMILES notation for cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The canonical SMILES for cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is COc1ccccc1C1=COC2CC(OCC(=O)OC3CCCCC3)CCC2C1=O.
What is the InChIKey of cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
The InChIKey is ZYOQBUXCHWEAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-27-21-10-6-5-9-18(21)20-14-29-22-13-17(11-12-19(22)24(20)26)28-15-23(25)30-16-7-3-2-4-8-16/h5-6,9-10,14,16-17,19,22H,2-4,7-8,11-13,15H2,1H3.
What are the key properties of cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate?
cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate has a molecular weight of 414.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[3-(2-methoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]acetate is sourced from PubChem (CID 78222004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).