trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate

C15H20O10 — CID 139054519

IUPACtrimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate
SMILESCOC(=O)C[C@@]1(O)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)C[C@@H]1C(=O)OC
InChIInChI=1S/C15H20O10/c1-22-9(16)6-15(21)8(13(19)24-3)5-7(12(18)23-2)11(17)10(15)14(20)25-4/h7-8,10,21H,5-6H2,1-4H3/t7-,8-,10+,15+/m1/s1
InChIKeyQLRPRHDEEQRYTR-HASSKOTFSA-N
MW360.32 g/mol
LogP-1.38
Rot. Bonds5

About trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate

trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate (PubChem CID 139054519) has the molecular formula C15H20O10 and a molecular weight of 360.32 g/mol. Its IUPAC name is trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate
PubChem CID139054519
Molecular FormulaC15H20O10
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Nametrimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate
SMILESCOC(=O)C[C@@]1(O)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)C[C@@H]1C(=O)OC
InChIInChI=1S/C15H20O10/c1-22-9(16)6-15(21)8(13(19)24-3)5-7(12(18)23-2)11(17)10(15)14(20)25-4/h7-8,10,21H,5-6H2,1-4H3/t7-,8-,10+,15+/m1/s1
InChIKeyQLRPRHDEEQRYTR-HASSKOTFSA-N
XLogP-1.38
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate?
The IUPAC name of trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate (CID 139054519) is trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate?
The canonical SMILES for trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate is COC(=O)C[C@@]1(O)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)C[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate?
The InChIKey is QLRPRHDEEQRYTR-HASSKOTFSA-N. The full InChI is InChI=1S/C15H20O10/c1-22-9(16)6-15(21)8(13(19)24-3)5-7(12(18)23-2)11(17)10(15)14(20)25-4/h7-8,10,21H,5-6H2,1-4H3/t7-,8-,10+,15+/m1/s1.
What are the key properties of trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate?
trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate has a molecular weight of 360.32 g/mol, XLogP of -1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2S,3S,5R)-2-hydroxy-2-(2-methoxy-2-oxoethyl)-4-oxocyclohexane-1,3,5-tricarboxylate is sourced from PubChem (CID 139054519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).