trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate

C16H22O8 — CID 23271778

IUPACtrimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate
SMILESCOC(=O)C1C(C)C2(O)CC(=O)CCC2(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C16H22O8/c1-8-10(12(18)22-2)11(13(19)23-3)15(14(20)24-4)6-5-9(17)7-16(8,15)21/h8,10-11,21H,5-7H2,1-4H3
InChIKeyMOVIUSSFKNKBBU-UHFFFAOYSA-N
MW342.34 g/mol
LogP-0.14
Rot. Bonds3

About trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate

trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate (PubChem CID 23271778) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate
PubChem CID23271778
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Nametrimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate
SMILESCOC(=O)C1C(C)C2(O)CC(=O)CCC2(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C16H22O8/c1-8-10(12(18)22-2)11(13(19)23-3)15(14(20)24-4)6-5-9(17)7-16(8,15)21/h8,10-11,21H,5-7H2,1-4H3
InChIKeyMOVIUSSFKNKBBU-UHFFFAOYSA-N
XLogP-0.14
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate?
The IUPAC name of trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate (CID 23271778) is trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate.
What is the SMILES notation for trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate?
The canonical SMILES for trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate is COC(=O)C1C(C)C2(O)CC(=O)CCC2(C(=O)OC)C1C(=O)OC.
What is the InChIKey of trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate?
The InChIKey is MOVIUSSFKNKBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-8-10(12(18)22-2)11(13(19)23-3)15(14(20)24-4)6-5-9(17)7-16(8,15)21/h8,10-11,21H,5-7H2,1-4H3.
What are the key properties of trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate?
trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate has a molecular weight of 342.34 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 3a-hydroxy-3-methyl-5-oxo-1,2,3,4,6,7-hexahydroindene-1,2,7a-tricarboxylate is sourced from PubChem (CID 23271778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).