(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate

C11H17BO7 — CID 539018

IUPAC(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
SMILESCCB1OC2COC(OC(C)=O)C(O1)C2OC(C)=O
InChIInChI=1S/C11H17BO7/c1-4-12-18-8-5-15-11(17-7(3)14)10(19-12)9(8)16-6(2)13/h8-11H,4-5H2,1-3H3
InChIKeyMQQCJNWHGUDKEE-UHFFFAOYSA-N
MW272.06 g/mol
LogP0.13
Rot. Bonds3

About (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate

(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate (PubChem CID 539018) has the molecular formula C11H17BO7 and a molecular weight of 272.06 g/mol. Its IUPAC name is (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
PubChem CID539018
Molecular FormulaC11H17BO7
Molecular Weight272.06 g/mol
Exact Mass272.11
IUPAC Name(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate
SMILESCCB1OC2COC(OC(C)=O)C(O1)C2OC(C)=O
InChIInChI=1S/C11H17BO7/c1-4-12-18-8-5-15-11(17-7(3)14)10(19-12)9(8)16-6(2)13/h8-11H,4-5H2,1-3H3
InChIKeyMQQCJNWHGUDKEE-UHFFFAOYSA-N
XLogP0.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.06
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,5R,6R,9R)-6-acetyloxy-3-phenyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl] acetate
CID 91691904
[(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate
CID 91691762
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(1R,3S,4R,5S,8S)-3,4-dimethoxy-2,6-dioxabicyclo[3.2.1]octan-8-yl] acetate
CID 23263546
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(1R,2S,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
CID 11415002
[(3R,4S,5R,6R)-2,3-diacetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 70122725
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(3R,4S,5R)-4,5-diacetyloxy-6-bromooxyoxan-3-yl] acetate
CID 139488832

Frequently Asked Questions

What is the IUPAC name of (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
The IUPAC name of (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate (CID 539018) is (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate.
What is the SMILES notation for (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
The canonical SMILES for (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate is CCB1OC2COC(OC(C)=O)C(O1)C2OC(C)=O.
What is the InChIKey of (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
The InChIKey is MQQCJNWHGUDKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BO7/c1-4-12-18-8-5-15-11(17-7(3)14)10(19-12)9(8)16-6(2)13/h8-11H,4-5H2,1-3H3.
What are the key properties of (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate?
(6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate has a molecular weight of 272.06 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-3-ethyl-2,4,7-trioxa-3-borabicyclo[3.3.1]nonan-9-yl) acetate is sourced from PubChem (CID 539018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).