[(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

C23H33BN2O11 — CID 175229576

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1OC(C)=O
InChIInChI=1S/C23H33BN2O11/c1-12(27)31-11-17-19(32-13(2)28)18(20(33-14(3)29)21(35-17)34-15(4)30)26-10-16(9-25-26)24-36-22(5,6)23(7,8)37-24/h9-10,17-21H,11H2,1-8H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyZQFYEXYDLLPTTP-XDWAVFMPSA-N
MW524.33 g/mol
LogP0.44
Rot. Bonds7

About [(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

[(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 (PubChem CID 175229576) has the molecular formula C23H33BN2O11 and a molecular weight of 524.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID175229576
Molecular FormulaC23H33BN2O11
Molecular Weight524.33 g/mol
Exact Mass524.22
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1OC(C)=O
InChIInChI=1S/C23H33BN2O11/c1-12(27)31-11-17-19(32-13(2)28)18(20(33-14(3)29)21(35-17)34-15(4)30)26-10-16(9-25-26)24-36-22(5,6)23(7,8)37-24/h9-10,17-21H,11H2,1-8H3/t17-,18+,19+,20-,21-/m1/s1
InChIKeyZQFYEXYDLLPTTP-XDWAVFMPSA-N
XLogP0.44
TPSA150.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.33
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,6S)-6-chloro-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
CID 167708157
[(3R,4S,6R)-6-[(5-chloro-3-pyridinyl)sulfanyl]-3,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]oxan-2-yl]methyl acetate
CID 167547952
[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,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[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
[(2R,3S,4S,5R)-5-acetamidooxy-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 88766755

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is ZQFYEXYDLLPTTP-XDWAVFMPSA-N. The full InChI is InChI=1S/C23H33BN2O11/c1-12(27)31-11-17-19(32-13(2)28)18(20(33-14(3)29)21(35-17)34-15(4)30)26-10-16(9-25-26)24-36-22(5,6)23(7,8)37-24/h9-10,17-21H,11H2,1-8H3/t17-,18+,19+,20-,21-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 524.33 g/mol, XLogP of 0.44, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 175229576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).