4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane

C18H25BO3 — CID 154407123

IUPAC4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane
SMILESCc1ccc2c(c1)OC(C)(C)C=C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BO3/c1-12-8-9-13-14(11-16(2,3)20-15(13)10-12)19-21-17(4,5)18(6,7)22-19/h8-11H,1-7H3
InChIKeyPEOSZBVRGFSCGK-UHFFFAOYSA-N
MW300.21 g/mol
LogP4.18
Rot. Bonds1

About 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane (PubChem CID 154407123) has the molecular formula C18H25BO3 and a molecular weight of 300.21 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane
PubChem CID154407123
Molecular FormulaC18H25BO3
Molecular Weight300.21 g/mol
Exact Mass300.19
IUPAC Name4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane
SMILESCc1ccc2c(c1)OC(C)(C)C=C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C18H25BO3/c1-12-8-9-13-14(11-16(2,3)20-15(13)10-12)19-21-17(4,5)18(6,7)22-19/h8-11H,1-7H3
InChIKeyPEOSZBVRGFSCGK-UHFFFAOYSA-N
XLogP4.18
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 54.18
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 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane (CID 154407123) is 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane is Cc1ccc2c(c1)OC(C)(C)C=C2B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane?
The InChIKey is PEOSZBVRGFSCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BO3/c1-12-8-9-13-14(11-16(2,3)20-15(13)10-12)19-21-17(4,5)18(6,7)22-19/h8-11H,1-7H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane has a molecular weight of 300.21 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(2,2,7-trimethylchromen-4-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 154407123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).