methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate

C22H34O9 — CID 102453469

IUPACmethyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)[C@H]1OC=C(OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C22H34O9/c1-20(2,3)17(24)29-12-11-28-15(16(23)27-10)14(31-19(26)22(7,8)9)13(12)30-18(25)21(4,5)6/h11,13-15H,1-10H3/t13-,14+,15+/m1/s1
InChIKeyMXUUKVWFNPYLHL-ILXRZTDVSA-N
MW442.51 g/mol
LogP2.90
Rot. Bonds4

About methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate

methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate (PubChem CID 102453469) has the molecular formula C22H34O9 and a molecular weight of 442.51 g/mol. Its IUPAC name is methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate
PubChem CID102453469
Molecular FormulaC22H34O9
Molecular Weight442.51 g/mol
Exact Mass442.22
IUPAC Namemethyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)[C@H]1OC=C(OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C22H34O9/c1-20(2,3)17(24)29-12-11-28-15(16(23)27-10)14(31-19(26)22(7,8)9)13(12)30-18(25)21(4,5)6/h11,13-15H,1-10H3/t13-,14+,15+/m1/s1
InChIKeyMXUUKVWFNPYLHL-ILXRZTDVSA-N
XLogP2.90
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate (CID 102453469) is methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate is COC(=O)[C@H]1OC=C(OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate?
The InChIKey is MXUUKVWFNPYLHL-ILXRZTDVSA-N. The full InChI is InChI=1S/C22H34O9/c1-20(2,3)17(24)29-12-11-28-15(16(23)27-10)14(31-19(26)22(7,8)9)13(12)30-18(25)21(4,5)6/h11,13-15H,1-10H3/t13-,14+,15+/m1/s1.
What are the key properties of methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate?
methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate has a molecular weight of 442.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 102453469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).