4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C18H25BO5 — CID 124636438

IUPAC4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(O[C@H]3CCCCO3)ccc2C=O)OC1(C)C
InChIInChI=1S/C18H25BO5/c1-17(2)18(3,4)24-19(23-17)15-11-14(9-8-13(15)12-20)22-16-7-5-6-10-21-16/h8-9,11-12,16H,5-7,10H2,1-4H3/t16-/m0/s1
InChIKeyXEVZXOVHIJHNDD-INIZCTEOSA-N
MW332.20 g/mol
LogP2.70
Rot. Bonds4

About 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 124636438) has the molecular formula C18H25BO5 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID124636438
Molecular FormulaC18H25BO5
Molecular Weight332.20 g/mol
Exact Mass332.18
IUPAC Name4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2cc(O[C@H]3CCCCO3)ccc2C=O)OC1(C)C
InChIInChI=1S/C18H25BO5/c1-17(2)18(3,4)24-19(23-17)15-11-14(9-8-13(15)12-20)22-16-7-5-6-10-21-16/h8-9,11-12,16H,5-7,10H2,1-4H3/t16-/m0/s1
InChIKeyXEVZXOVHIJHNDD-INIZCTEOSA-N
XLogP2.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 52.70
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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Related Compounds

2-[4-[1,1-bis[4-(oxan-2-yloxy)phenyl]ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59724363
3-(oxan-2-yloxymethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515301
2-[2-(dimethylamino)ethoxy]-5-(oxan-2-yloxy)benzaldehyde
CID 87737132
2-(5-cyclopentyloxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753069
2-(3,4-dimethylphenoxy)oxane
CID 10987441
9-methyl-2,7-bis(oxan-2-yloxy)fluoren-9-ol
CID 154680130
2-[3-(3,5-diphenylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158103270
3,8-bis[[(2R)-oxan-2-yl]oxy]benzo[c]cinnoline
CID 124863691
2-[3-(3,5-ditert-butylphenyl)-5-methyl-2-(oxan-2-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140918441
2-[4-(2-methyl-1,3-dithian-2-yl)phenoxy]oxane
CID 10267421
5-bromo-2-(oxan-2-yloxy)benzaldehyde
CID 139442722
4-(3-nitrophenoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59525492

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 124636438) is 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2cc(O[C@H]3CCCCO3)ccc2C=O)OC1(C)C.
What is the InChIKey of 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is XEVZXOVHIJHNDD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25BO5/c1-17(2)18(3,4)24-19(23-17)15-11-14(9-8-13(15)12-20)22-16-7-5-6-10-21-16/h8-9,11-12,16H,5-7,10H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 332.20 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-oxan-2-yl]oxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 124636438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).