2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H21BO3 — CID 121004981

IUPAC2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)COCC3)OC1(C)C
InChIInChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)13-6-5-11-7-8-17-10-12(11)9-13/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBNPFUBALVXIEIX-UHFFFAOYSA-N
MW260.14 g/mol
LogP2.06
Rot. Bonds1

About 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 121004981) has the molecular formula C15H21BO3 and a molecular weight of 260.14 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID121004981
Molecular FormulaC15H21BO3
Molecular Weight260.14 g/mol
Exact Mass260.16
IUPAC Name2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc3c(c2)COCC3)OC1(C)C
InChIInChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)13-6-5-11-7-8-17-10-12(11)9-13/h5-6,9H,7-8,10H2,1-4H3
InChIKeyBNPFUBALVXIEIX-UHFFFAOYSA-N
XLogP2.06
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 52.06
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-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 121004981) is 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc3c(c2)COCC3)OC1(C)C.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BNPFUBALVXIEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO3/c1-14(2)15(3,4)19-16(18-14)13-6-5-11-7-8-17-10-12(11)9-13/h5-6,9H,7-8,10H2,1-4H3.
What are the key properties of 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 260.14 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromen-7-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 121004981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).