2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran

C7H11BO3 — CID 573994

IUPAC2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran
SMILESCCB1OC2C=COCC2O1
InChIInChI=1S/C7H11BO3/c1-2-8-10-6-3-4-9-5-7(6)11-8/h3-4,6-7H,2,5H2,1H3
InChIKeyZWZIZVCMAGSQHT-UHFFFAOYSA-N
MW153.97 g/mol
LogP0.82
Rot. Bonds1

About 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran

2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran (PubChem CID 573994) has the molecular formula C7H11BO3 and a molecular weight of 153.97 g/mol. Its IUPAC name is 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran.

Molecular Properties

Compound Name2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran
PubChem CID573994
Molecular FormulaC7H11BO3
Molecular Weight153.97 g/mol
Exact Mass154.08
IUPAC Name2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran
SMILESCCB1OC2C=COCC2O1
InChIInChI=1S/C7H11BO3/c1-2-8-10-6-3-4-9-5-7(6)11-8/h3-4,6-7H,2,5H2,1H3
InChIKeyZWZIZVCMAGSQHT-UHFFFAOYSA-N
XLogP0.82
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.97
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran?
The IUPAC name of 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran (CID 573994) is 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran.
What is the SMILES notation for 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran?
The canonical SMILES for 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran is CCB1OC2C=COCC2O1.
What is the InChIKey of 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran?
The InChIKey is ZWZIZVCMAGSQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BO3/c1-2-8-10-6-3-4-9-5-7(6)11-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran?
2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran has a molecular weight of 153.97 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,7a-dihydro-3aH-[1,3,2]dioxaborolo[4,5-c]pyran is sourced from PubChem (CID 573994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).