(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate

C10H17BO6 — CID 539019

IUPAC(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate
SMILESCCB1OC2C(COC(C)=O)OC(OC)C2O1
InChIInChI=1S/C10H17BO6/c1-4-11-16-8-7(5-14-6(2)12)15-10(13-3)9(8)17-11/h7-10H,4-5H2,1-3H3
InChIKeyFIEJCUZEOZIFTB-UHFFFAOYSA-N
MW244.05 g/mol
LogP0.21
Rot. Bonds4

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

(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate (PubChem CID 539019) has the molecular formula C10H17BO6 and a molecular weight of 244.05 g/mol. Its IUPAC name is (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate.

Molecular Properties

Compound Name(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate
PubChem CID539019
Molecular FormulaC10H17BO6
Molecular Weight244.05 g/mol
Exact Mass244.11
IUPAC Name(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate
SMILESCCB1OC2C(COC(C)=O)OC(OC)C2O1
InChIInChI=1S/C10H17BO6/c1-4-11-16-8-7(5-14-6(2)12)15-10(13-3)9(8)17-11/h7-10H,4-5H2,1-3H3
InChIKeyFIEJCUZEOZIFTB-UHFFFAOYSA-N
XLogP0.21
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
CID 176987108
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate?
The IUPAC name of (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate (CID 539019) is (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate.
What is the SMILES notation for (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate?
The canonical SMILES for (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate is CCB1OC2C(COC(C)=O)OC(OC)C2O1.
What is the InChIKey of (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate?
The InChIKey is FIEJCUZEOZIFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BO6/c1-4-11-16-8-7(5-14-6(2)12)15-10(13-3)9(8)17-11/h7-10H,4-5H2,1-3H3.
What are the key properties of (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate?
(2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate has a molecular weight of 244.05 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-methoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl)methyl acetate is sourced from PubChem (CID 539019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).