[(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate

C11H17BO7 — CID 91691762

IUPAC[(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate
SMILESCCB1O[C@@H]2[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H]2O1
InChIInChI=1S/C11H17BO7/c1-4-12-18-9-8(5-15-6(2)13)17-11(10(9)19-12)16-7(3)14/h8-11H,4-5H2,1-3H3/t8-,9+,10+,11+/m1/s1
InChIKeySEBDNDWISCNEGT-RCWTZXSCSA-N
MW272.06 g/mol
LogP0.13
Rot. Bonds4

About [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate

[(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate (PubChem CID 91691762) has the molecular formula C11H17BO7 and a molecular weight of 272.06 g/mol. Its IUPAC name is [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate
PubChem CID91691762
Molecular FormulaC11H17BO7
Molecular Weight272.06 g/mol
Exact Mass272.11
IUPAC Name[(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate
SMILESCCB1O[C@@H]2[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H]2O1
InChIInChI=1S/C11H17BO7/c1-4-12-18-9-8(5-15-6(2)13)17-11(10(9)19-12)16-7(3)14/h8-11H,4-5H2,1-3H3/t8-,9+,10+,11+/m1/s1
InChIKeySEBDNDWISCNEGT-RCWTZXSCSA-N
XLogP0.13
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
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'}

Analyze [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate
CID 539019
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(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
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
[(2R,3S,4R)-3,5-diacetyloxy-4-hydroxyoxolan-2-yl]methyl acetate
CID 141190412

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate?
The IUPAC name of [(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) is [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate.
What is the SMILES notation for [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate?
The canonical SMILES for [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate is CCB1O[C@@H]2[C@@H](OC(C)=O)O[C@H](COC(C)=O)[C@@H]2O1.
What is the InChIKey of [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate?
The InChIKey is SEBDNDWISCNEGT-RCWTZXSCSA-N. The full InChI is InChI=1S/C11H17BO7/c1-4-12-18-9-8(5-15-6(2)13)17-11(10(9)19-12)16-7(3)14/h8-11H,4-5H2,1-3H3/t8-,9+,10+,11+/m1/s1.
What are the key properties of [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate?
[(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate has a molecular weight of 272.06 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,6R,6aR)-4-acetyloxy-2-ethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl acetate is sourced from PubChem (CID 91691762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).