2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H25BO5 — CID 140889304

IUPAC2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(O[C@@H]2CCOC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO5/c1-16(2)17(3,4)23-18(22-16)14-7-6-12(10-15(14)19-5)21-13-8-9-20-11-13/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m1/s1
InChIKeyXTSWEHDCEBFIAW-CYBMUJFWSA-N
MW320.19 g/mol
LogP2.16
Rot. Bonds4

About 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140889304) has the molecular formula C17H25BO5 and a molecular weight of 320.19 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140889304
Molecular FormulaC17H25BO5
Molecular Weight320.19 g/mol
Exact Mass320.18
IUPAC Name2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(O[C@@H]2CCOC2)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H25BO5/c1-16(2)17(3,4)23-18(22-16)14-7-6-12(10-15(14)19-5)21-13-8-9-20-11-13/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m1/s1
InChIKeyXTSWEHDCEBFIAW-CYBMUJFWSA-N
XLogP2.16
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140889304) is 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(O[C@@H]2CCOC2)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is XTSWEHDCEBFIAW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H25BO5/c1-16(2)17(3,4)23-18(22-16)14-7-6-12(10-15(14)19-5)21-13-8-9-20-11-13/h6-7,10,13H,8-9,11H2,1-5H3/t13-/m1/s1.
What are the key properties of 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 320.19 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140889304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).