methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate

C23H38O9 — CID 20624699

IUPACmethyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C23H38O9/c1-12-13(30-18(25)21(2,3)4)14(31-19(26)22(5,6)7)15(16(29-12)17(24)28-11)32-20(27)23(8,9)10/h12-16H,1-11H3
InChIKeyBSPIBSRWXMSGHA-UHFFFAOYSA-N
MW458.55 g/mol
LogP2.82
Rot. Bonds4

About methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate

methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate (PubChem CID 20624699) has the molecular formula C23H38O9 and a molecular weight of 458.55 g/mol. Its IUPAC name is methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate
PubChem CID20624699
Molecular FormulaC23H38O9
Molecular Weight458.55 g/mol
Exact Mass458.25
IUPAC Namemethyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate
SMILESCOC(=O)C1OC(C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChIInChI=1S/C23H38O9/c1-12-13(30-18(25)21(2,3)4)14(31-19(26)22(5,6)7)15(16(29-12)17(24)28-11)32-20(27)23(8,9)10/h12-16H,1-11H3
InChIKeyBSPIBSRWXMSGHA-UHFFFAOYSA-N
XLogP2.82
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 52.82
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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Related Compounds

(2R,3R,4S,5R)-2-(Acetoxymethyl)-6-oxotetrahydro-2H-pyran-3,4,5-triyl triacetate
CID 11013415
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetoxy-6-fluoro-tetrahydropyran-2-carboxylate
CID 14352304
d-Gluconic acid, 2,3,4,6-tetra-O-methyl-, delta-lactone
CID 589269
alpha-D-Glucopyranuronic acid, 1-deoxy-1-fluoro-, methyl ester, 2,3,4-triacetate
CID 14352303
methyl (3S,6R)-3,4,5-triacetyloxy-6-fluorooxane-2-carboxylate
CID 155931416
Methyl 1-Deoxy-1-iodo-2.3.4-tri-O-pivaloyl-alpha-D-glucopyranuronate
CID 9937956
methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 11341774
methyl 3-[(2R,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11761554
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 24750371
d-Mannoheptulose hexaacetate
CID 56639229
2,3,4,5-Tetrakis(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid
CID 58100345
methyl 3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 100980847

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate?
The IUPAC name of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate (CID 20624699) is methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate.
What is the SMILES notation for methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate?
The canonical SMILES for methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate is COC(=O)C1OC(C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.
What is the InChIKey of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate?
The InChIKey is BSPIBSRWXMSGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O9/c1-12-13(30-18(25)21(2,3)4)14(31-19(26)22(5,6)7)15(16(29-12)17(24)28-11)32-20(27)23(8,9)10/h12-16H,1-11H3.
What are the key properties of methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate?
methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate has a molecular weight of 458.55 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tris(2,2-dimethylpropanoyloxy)-6-methyloxane-2-carboxylate is sourced from PubChem (CID 20624699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).