triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate

C18H28O8 — CID 10809282

IUPACtriethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(C[C@@H]1OC(=O)CCC1(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O8/c1-6-23-14(20)18(15(21)24-7-2,16(22)25-8-3)11-12-17(4,5)10-9-13(19)26-12/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyQQHYXRNYEPSHJH-LBPRGKRZSA-N
MW372.41 g/mol
LogP1.78
Rot. Bonds8

About triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate

triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate (PubChem CID 10809282) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate
PubChem CID10809282
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Nametriethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate
SMILESCCOC(=O)C(C[C@@H]1OC(=O)CCC1(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H28O8/c1-6-23-14(20)18(15(21)24-7-2,16(22)25-8-3)11-12-17(4,5)10-9-13(19)26-12/h12H,6-11H2,1-5H3/t12-/m0/s1
InChIKeyQQHYXRNYEPSHJH-LBPRGKRZSA-N
XLogP1.78
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

Diethyl 2-[1-(oxan-2-yl)ethyl]propanedioate
CID 122214309
methyl (2S)-2-[(2S,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-oxooxan-2-yl]-2-methoxyacetate
CID 23631395
3-Methyl-3-(oxan-2-yl)oxolan-2-one
CID 101790825
dimethyl (2R,5S)-5-butyl-2-(2-methylpropyl)oxolane-3,3-dicarboxylate
CID 134834028
methyl 2-methyl-2-[(2S)-5-methyl-6-oxooxan-2-yl]propanoate
CID 134847487
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
dimethyl (1R,5S)-8-oxabicyclo[3.2.1]octane-6,6-dicarboxylate
CID 135021510
diethyl 2-[[(2S)-oxan-2-yl]methyl]-2-(2-oxoethyl)propanedioate
CID 135077554
4,4-Dimethyl-6-(2-oxopropyl)oxan-2-one
CID 155935753
Methyl 2-(4,4-dimethyl-6-oxooxan-2-yl)acetate
CID 176436257
2H-Pyran-2,4(3H)-dione,5-ethyldihydro-3,3-dimethyl-6-propyl-(9CI)
CID 2894221
2H-Pyran-2,4-dione, tetrahydro-3,5,5-trimethyl-6-propyl-
CID 539113

Frequently Asked Questions

What is the IUPAC name of triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate?
The IUPAC name of triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate (CID 10809282) is triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate?
The canonical SMILES for triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate is CCOC(=O)C(C[C@@H]1OC(=O)CCC1(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate?
The InChIKey is QQHYXRNYEPSHJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H28O8/c1-6-23-14(20)18(15(21)24-7-2,16(22)25-8-3)11-12-17(4,5)10-9-13(19)26-12/h12H,6-11H2,1-5H3/t12-/m0/s1.
What are the key properties of triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate?
triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate has a molecular weight of 372.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 2-[(2S)-3,3-dimethyl-6-oxooxan-2-yl]ethane-1,1,1-tricarboxylate is sourced from PubChem (CID 10809282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).