2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate

C19H24O8 — CID 102258170

IUPAC2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)C2=C(CC(C)(C)CC2=O)OC1C(=O)OCC
InChIInChI=1S/C19H24O8/c1-6-25-17(22)14-13(16(21)24-5)12-10(20)8-19(3,4)9-11(12)27-15(14)18(23)26-7-2/h15H,6-9H2,1-5H3
InChIKeyQCVJVZFABLFBLG-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.62
Rot. Bonds5

About 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate

2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate (PubChem CID 102258170) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate.

Molecular Properties

Compound Name2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
PubChem CID102258170
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
SMILESCCOC(=O)C1=C(C(=O)OC)C2=C(CC(C)(C)CC2=O)OC1C(=O)OCC
InChIInChI=1S/C19H24O8/c1-6-25-17(22)14-13(16(21)24-5)12-10(20)8-19(3,4)9-11(12)27-15(14)18(23)26-7-2/h15H,6-9H2,1-5H3
InChIKeyQCVJVZFABLFBLG-UHFFFAOYSA-N
XLogP1.62
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate with MolForge

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Related Compounds

[(4bS,8aS,9S,10S)-10-acetyloxy-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
CID 73353787
[(4bS,8aS,9S,10S)-3,10-diacetoxy-2-isopropyl-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
CID 49777795
[(4bS,8aS,9S)-10-acetoxy-2-isopropyl-4b,8,8-trimethyl-1,4-dioxo-3-propanoyloxy-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] propanoate
CID 49777796
Methyl 7,9-ditert-butyl-3,10-dimethoxy-2,6-dioxo-1-oxaspiro[4.5]deca-3,7,9-triene-4-carboxylate
CID 10572593
[(4bS,8aS,9R,10S)-3,10-diacetyloxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] acetate
CID 21767604
Ethyl 6-methoxy-3-methyl-4,7-dioxo-5-propyl-3a,7a-dihydro-1-benzofuran-2-carboxylate
CID 140351330
(3,3,6,9,9-Pentamethyl-1,7-dioxo-2,4,8,10-tetrahydrobenzo[c]chromen-6-yl)methyl acetate
CID 10689878
4-O-ethyl 2-O,3-O-dimethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate
CID 11151477
Tetraethyl 1,4-dimethyl-3-oxo-5,8-dihydroisochromene-6,6,7,7-tetracarboxylate
CID 11305845
triethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate
CID 12119173
2-O,3-O-ditert-butyl 4-O-ethyl 5,6,7,8-tetrahydro-2H-chromene-2,3,4-tricarboxylate
CID 12119174
4-O-ethyl 2-O,3-O-dimethyl 2,5,6,7,8,9-hexahydrocyclohepta[b]pyran-2,3,4-tricarboxylate
CID 12119175

Frequently Asked Questions

What is the IUPAC name of 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
The IUPAC name of 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate (CID 102258170) is 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate.
What is the SMILES notation for 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
The canonical SMILES for 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate is CCOC(=O)C1=C(C(=O)OC)C2=C(CC(C)(C)CC2=O)OC1C(=O)OCC.
What is the InChIKey of 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
The InChIKey is QCVJVZFABLFBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-6-25-17(22)14-13(16(21)24-5)12-10(20)8-19(3,4)9-11(12)27-15(14)18(23)26-7-2/h15H,6-9H2,1-5H3.
What are the key properties of 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate has a molecular weight of 380.39 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,3-O-diethyl 4-O-methyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate is sourced from PubChem (CID 102258170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).