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

C27H37BO11 — CID 123422675

IUPAC[3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H37BO11/c1-15(29)33-14-22-24(35-17(3)31)25(36-18(4)32)23(34-16(2)30)21(37-22)13-19-9-11-20(12-10-19)28-38-26(5,6)27(7,8)39-28/h9-12,21-25H,13-14H2,1-8H3
InChIKeyOADKZFHJDUPQTN-UHFFFAOYSA-N
MW548.39 g/mol
LogP1.65
Rot. Bonds8

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

[3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate (PubChem CID 123422675) has the molecular formula C27H37BO11 and a molecular weight of 548.39 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate
PubChem CID123422675
Molecular FormulaC27H37BO11
Molecular Weight548.39 g/mol
Exact Mass548.24
IUPAC Name[3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C27H37BO11/c1-15(29)33-14-22-24(35-17(3)31)25(36-18(4)32)23(34-16(2)30)21(37-22)13-19-9-11-20(12-10-19)28-38-26(5,6)27(7,8)39-28/h9-12,21-25H,13-14H2,1-8H3
InChIKeyOADKZFHJDUPQTN-UHFFFAOYSA-N
XLogP1.65
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.39
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

[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
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 10701541
[(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
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 70919921
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[5,10,10,15,20,20-hexamethyl-15-[[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]-21,22,23,24-tetrahydroporphyrin-5-yl]methyl]oxan-2-yl]methyl acetate
CID 51033014
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [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) is [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is OADKZFHJDUPQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37BO11/c1-15(29)33-14-22-24(35-17(3)31)25(36-18(4)32)23(34-16(2)30)21(37-22)13-19-9-11-20(12-10-19)28-38-26(5,6)27(7,8)39-28/h9-12,21-25H,13-14H2,1-8H3.
What are the key properties of [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 548.39 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 123422675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).