[(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid

C10H17BO6 — CID 56969454

IUPAC[(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid
SMILESCO[C@@H]1O[C@H](/C=C\B(O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H17BO6/c1-10(2)16-7-6(4-5-11(12)13)15-9(14-3)8(7)17-10/h4-9,12-13H,1-3H3/b5-4-/t6-,7-,8-,9-/m1/s1
InChIKeyHISPYFKZAYAYFO-WBWOQNSDSA-N
MW244.05 g/mol
LogP-0.55
Rot. Bonds3

About [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid

[(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid (PubChem CID 56969454) has the molecular formula C10H17BO6 and a molecular weight of 244.05 g/mol. Its IUPAC name is [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid.

Molecular Properties

Compound Name[(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid
PubChem CID56969454
Molecular FormulaC10H17BO6
Molecular Weight244.05 g/mol
Exact Mass244.11
IUPAC Name[(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid
SMILESCO[C@@H]1O[C@H](/C=C\B(O)O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C10H17BO6/c1-10(2)16-7-6(4-5-11(12)13)15-9(14-3)8(7)17-10/h4-9,12-13H,1-3H3/b5-4-/t6-,7-,8-,9-/m1/s1
InChIKeyHISPYFKZAYAYFO-WBWOQNSDSA-N
XLogP-0.55
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.05
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid?
The IUPAC name of [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid (CID 56969454) is [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid.
What is the SMILES notation for [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid?
The canonical SMILES for [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid is CO[C@@H]1O[C@H](/C=C\B(O)O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid?
The InChIKey is HISPYFKZAYAYFO-WBWOQNSDSA-N. The full InChI is InChI=1S/C10H17BO6/c1-10(2)16-7-6(4-5-11(12)13)15-9(14-3)8(7)17-10/h4-9,12-13H,1-3H3/b5-4-/t6-,7-,8-,9-/m1/s1.
What are the key properties of [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid?
[(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid has a molecular weight of 244.05 g/mol, XLogP of -0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]boronic acid is sourced from PubChem (CID 56969454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).