methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C19H25BO5 — CID 170987183

IUPACmethyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2C1
InChIInChI=1S/C19H25BO5/c1-18(2)19(3,4)25-20(24-18)16-14(11-21)9-7-12-6-8-13(10-15(12)16)17(22)23-5/h7,9,11,13H,6,8,10H2,1-5H3
InChIKeyYBBRYMRXAJEQAQ-UHFFFAOYSA-N
MW344.22 g/mol
LogP2.08
Rot. Bonds3

About methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 170987183) has the molecular formula C19H25BO5 and a molecular weight of 344.22 g/mol. Its IUPAC name is methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID170987183
Molecular FormulaC19H25BO5
Molecular Weight344.22 g/mol
Exact Mass344.18
IUPAC Namemethyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CCc2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2C1
InChIInChI=1S/C19H25BO5/c1-18(2)19(3,4)25-20(24-18)16-14(11-21)9-7-12-6-8-13(10-15(12)16)17(22)23-5/h7,9,11,13H,6,8,10H2,1-5H3
InChIKeyYBBRYMRXAJEQAQ-UHFFFAOYSA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 170987183) is methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)C1CCc2ccc(C=O)c(B3OC(C)(C)C(C)(C)O3)c2C1.
What is the InChIKey of methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is YBBRYMRXAJEQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BO5/c1-18(2)19(3,4)25-20(24-18)16-14(11-21)9-7-12-6-8-13(10-15(12)16)17(22)23-5/h7,9,11,13H,6,8,10H2,1-5H3.
What are the key properties of methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-formyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 170987183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).