ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate

C19H22O6 — CID 122148536

IUPACethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(COc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C19H22O6/c1-2-23-18(21)14-7-9-19(22,10-8-14)12-24-15-5-3-13-4-6-17(20)25-16(13)11-15/h3-6,11,14,22H,2,7-10,12H2,1H3
InChIKeyUZLMNOUUKOHEIX-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.66
Rot. Bonds5

About ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate

ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate (PubChem CID 122148536) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
PubChem CID122148536
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Nameethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(O)(COc2ccc3ccc(=O)oc3c2)CC1
InChIInChI=1S/C19H22O6/c1-2-23-18(21)14-7-9-19(22,10-8-14)12-24-15-5-3-13-4-6-17(20)25-16(13)11-15/h3-6,11,14,22H,2,7-10,12H2,1H3
InChIKeyUZLMNOUUKOHEIX-UHFFFAOYSA-N
XLogP2.66
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(4-ethoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167976497
ethyl (4R)-4-methyl-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7571235
ethyl 2-(2-oxochromen-7-yl)oxyacetate;hydrochloride
CID 88715232
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
ethyl 4-(5-methylfuran-2-yl)-2-oxo-6-[(2-oxochromen-7-yl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42952224
N-methyl-N-(2-methylcyclohexyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 134004095
N-cycloheptyl-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 51287180
ethyl 4-[(4-chloro-2-methoxyphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylate
CID 167919736
7-[(6-hydroxy-1,2,4a,5-tetramethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 73241696
N-(1-cyanocyclohexyl)-N-methyl-2-(2-oxochromen-7-yl)oxyacetamide
CID 17468405
3-[2,2,5,6-tetramethyl-5-[(2-oxochromen-7-yl)oxymethyl]-1-oxaspiro[2.5]octan-4-yl]propanoic acid
CID 23267023
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(2-oxochromen-7-yl)oxyacetate
CID 55304815

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate (CID 122148536) is ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(O)(COc2ccc3ccc(=O)oc3c2)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate?
The InChIKey is UZLMNOUUKOHEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-2-23-18(21)14-7-9-19(22,10-8-14)12-24-15-5-3-13-4-6-17(20)25-16(13)11-15/h3-6,11,14,22H,2,7-10,12H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate?
ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[(2-oxochromen-7-yl)oxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 122148536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).