[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate

C22H31BO9 — CID 123839028

IUPAC[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(O)C(O)C1OC(C)=O
InChIInChI=1S/C22H31BO9/c1-12(24)28-11-16-20(29-13(2)25)18(27)17(26)19(30-16)14-7-9-15(10-8-14)23-31-21(3,4)22(5,6)32-23/h7-10,16-20,26-27H,11H2,1-6H3
InChIKeyRTXFCCNJOCITDI-UHFFFAOYSA-N
MW450.29 g/mol
LogP0.64
Rot. Bonds5

About [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate

[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate (PubChem CID 123839028) has the molecular formula C22H31BO9 and a molecular weight of 450.29 g/mol. Its IUPAC name is [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
PubChem CID123839028
Molecular FormulaC22H31BO9
Molecular Weight450.29 g/mol
Exact Mass450.21
IUPAC Name[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(O)C(O)C1OC(C)=O
InChIInChI=1S/C22H31BO9/c1-12(24)28-11-16-20(29-13(2)25)18(27)17(26)19(30-16)14-7-9-15(10-8-14)23-31-21(3,4)22(5,6)32-23/h7-10,16-20,26-27H,11H2,1-6H3
InChIKeyRTXFCCNJOCITDI-UHFFFAOYSA-N
XLogP0.64
TPSA120.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyloxy-4,5-dihydroxy-6-phenyloxan-2-yl)methyl acetate
CID 123856643
[3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate
CID 123422675
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(4-ethynylphenyl)-3-hydroxyoxan-2-yl]methyl acetate
CID 134570358
[(2R,3S,4R,5S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 86697588
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
2-chloro-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-2-methoxy-2-(4-trimethylsilylphenyl)oxane-3,4,5-triol;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-dichloroboranylphenyl)oxan-2-yl]methyl acetate;[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxy-6-(4-trimethylsilylphenyl)oxan-2-yl]methyl acetate;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-trimethylsilylphenyl)oxan-2-yl]methyl acetate;trichloroborane
CID 158102576
4-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]benzenediazonium
CID 101272024
[(2R,3R,4S,5R,6S)-3,5,6-triacetyloxy-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
CID 175229576
[(5S)-3-acetyloxy-4,6-dihydroxy-5-methyloxan-2-yl]methyl acetate
CID 121245910
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412
[(2S,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-chlorophenyl)-3-methyloxan-2-yl]methyl acetate
CID 158628876
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate (CID 123839028) is [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(O)C(O)C1OC(C)=O.
What is the InChIKey of [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate?
The InChIKey is RTXFCCNJOCITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BO9/c1-12(24)28-11-16-20(29-13(2)25)18(27)17(26)19(30-16)14-7-9-15(10-8-14)23-31-21(3,4)22(5,6)32-23/h7-10,16-20,26-27H,11H2,1-6H3.
What are the key properties of [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate?
[3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate has a molecular weight of 450.29 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4,5-dihydroxy-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 123839028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).