2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde

C13H15BrO4 — CID 86653794

IUPAC2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde
SMILESCC1(C)OC[C@H](COc2ccc(Br)c(C=O)c2)O1
InChIInChI=1S/C13H15BrO4/c1-13(2)17-8-11(18-13)7-16-10-3-4-12(14)9(5-10)6-15/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyCATDBDDNDGZVHR-NSHDSACASA-N
MW315.16 g/mol
LogP2.79
Rot. Bonds4

About 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde

2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde (PubChem CID 86653794) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde
PubChem CID86653794
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde
SMILESCC1(C)OC[C@H](COc2ccc(Br)c(C=O)c2)O1
InChIInChI=1S/C13H15BrO4/c1-13(2)17-8-11(18-13)7-16-10-3-4-12(14)9(5-10)6-15/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1
InChIKeyCATDBDDNDGZVHR-NSHDSACASA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde (CID 86653794) is 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde is CC1(C)OC[C@H](COc2ccc(Br)c(C=O)c2)O1.
What is the InChIKey of 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde?
The InChIKey is CATDBDDNDGZVHR-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrO4/c1-13(2)17-8-11(18-13)7-16-10-3-4-12(14)9(5-10)6-15/h3-6,11H,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde?
2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde has a molecular weight of 315.16 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]benzaldehyde is sourced from PubChem (CID 86653794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).