trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate

C17H20O8 — CID 102258168

IUPACtrimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H20O8/c1-17(2)6-8(18)10-9(7-17)25-13(16(21)24-5)12(15(20)23-4)11(10)14(19)22-3/h13H,6-7H2,1-5H3
InChIKeyXANIABVFPPFSTO-UHFFFAOYSA-N
MW352.34 g/mol
LogP0.84
Rot. Bonds3

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

trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate (PubChem CID 102258168) has the molecular formula C17H20O8 and a molecular weight of 352.34 g/mol. Its IUPAC name is trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
PubChem CID102258168
Molecular FormulaC17H20O8
Molecular Weight352.34 g/mol
Exact Mass352.12
IUPAC Nametrimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(C(=O)OC)OC2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C17H20O8/c1-17(2)6-8(18)10-9(7-17)25-13(16(21)24-5)12(15(20)23-4)11(10)14(19)22-3/h13H,6-7H2,1-5H3
InChIKeyXANIABVFPPFSTO-UHFFFAOYSA-N
XLogP0.84
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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 trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
The IUPAC name of trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate (CID 102258168) is trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate is COC(=O)C1=C(C(=O)OC)C(C(=O)OC)OC2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
The InChIKey is XANIABVFPPFSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O8/c1-17(2)6-8(18)10-9(7-17)25-13(16(21)24-5)12(15(20)23-4)11(10)14(19)22-3/h13H,6-7H2,1-5H3.
What are the key properties of trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate?
trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate has a molecular weight of 352.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 7,7-dimethyl-5-oxo-6,8-dihydro-2H-chromene-2,3,4-tricarboxylate is sourced from PubChem (CID 102258168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).