4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate

C16H20O7 — CID 11151477

IUPAC4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)OC2=C1CCCC2
InChIInChI=1S/C16H20O7/c1-4-22-15(18)11-9-7-5-6-8-10(9)23-13(16(19)21-3)12(11)14(17)20-2/h13H,4-8H2,1-3H3
InChIKeyKKFDBRCGJQZBMG-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.42
Rot. Bonds4

About 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate

4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate (PubChem CID 11151477) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate
PubChem CID11151477
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)OC2=C1CCCC2
InChIInChI=1S/C16H20O7/c1-4-22-15(18)11-9-7-5-6-8-10(9)23-13(16(19)21-3)12(11)14(17)20-2/h13H,4-8H2,1-3H3
InChIKeyKKFDBRCGJQZBMG-UHFFFAOYSA-N
XLogP1.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate with MolForge

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Related Compounds

(3aS,5S,9bS)-5-methyl-7,8-di(propan-2-yloxy)-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromene-2,6,9-trione
CID 10405591
6-Decyl-2-heptyl-2,3,5,6-tetrahydropyrano[3,4-b]pyran-4,8-dione
CID 45359357
[(2S,4R)-2-[(1S)-1-acetyloxyheptyl]-5-oxo-2,3,4,6,7,8-hexahydrochromen-4-yl] acetate
CID 12971672
Ethyl 4-[5-(4-ethoxycarbonyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 19757167
Ethyl 4-[5-(4-butyl-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dimethoxy-3,6-dioxocyclohexa-1,4-diene-1-carboxylate
CID 19757214
[2-(4-Methoxycyclohexa-1,5-dien-1-yl)-4-oxo-2,3,5,6,7,8-hexahydrochromen-3-yl] acetate
CID 53724374
ethyl 4-(2-ethoxy-2-oxoethoxy)-2-octyl-5-oxo-2H-furan-3-carboxylate
CID 59180466
ethyl 4-methoxy-2-octyl-5-oxo-2H-furan-3-carboxylate
CID 59180467
[3-Acetyloxy-1-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-1-oxopropan-2-yl] hexadecanoate
CID 59271029
1-(4,5-Dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)undecyl acetate
CID 70583333
[3-methoxy-2-(2-methoxy-2-oxoethyl)-5-oxo-2H-furan-4-yl] hexadecanoate
CID 118268424
ethyl 4-[(4-methoxy-5-oxo-2,6,7,8-tetrahydro-1H-naphthalen-2-yl)oxy]butanoate
CID 149605739

Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate?
The IUPAC name of 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate (CID 11151477) is 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate?
The canonical SMILES for 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate is CCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)OC2=C1CCCC2.
What is the InChIKey of 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate?
The InChIKey is KKFDBRCGJQZBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O7/c1-4-22-15(18)11-9-7-5-6-8-10(9)23-13(16(19)21-3)12(11)14(17)20-2/h13H,4-8H2,1-3H3.
What are the key properties of 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate?
4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate has a molecular weight of 324.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate is sourced from PubChem (CID 11151477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).