6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde

C28H31NO5 — CID 89017829

IUPAC6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
SMILESCc1cc(OC[C@H]2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(C=O)cn2)c1C
InChIInChI=1S/C28H31NO5/c1-18-11-23(31-16-24-17-33-28(4,5)34-24)12-19(2)27(18)25-8-6-7-22(20(25)3)15-32-26-10-9-21(14-30)13-29-26/h6-14,24H,15-17H2,1-5H3/t24-/m0/s1
InChIKeyKOUXNZVTOKIQOT-DEOSSOPVSA-N
MW461.56 g/mol
LogP5.60
Rot. Bonds8

About 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde

6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde (PubChem CID 89017829) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
PubChem CID89017829
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde
SMILESCc1cc(OC[C@H]2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(C=O)cn2)c1C
InChIInChI=1S/C28H31NO5/c1-18-11-23(31-16-24-17-33-28(4,5)34-24)12-19(2)27(18)25-8-6-7-22(20(25)3)15-32-26-10-9-21(14-30)13-29-26/h6-14,24H,15-17H2,1-5H3/t24-/m0/s1
InChIKeyKOUXNZVTOKIQOT-DEOSSOPVSA-N
XLogP5.60
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde?
The IUPAC name of 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde (CID 89017829) is 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde is Cc1cc(OC[C@H]2COC(C)(C)O2)cc(C)c1-c1cccc(COc2ccc(C=O)cn2)c1C.
What is the InChIKey of 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde?
The InChIKey is KOUXNZVTOKIQOT-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H31NO5/c1-18-11-23(31-16-24-17-33-28(4,5)34-24)12-19(2)27(18)25-8-6-7-22(20(25)3)15-32-26-10-9-21(14-30)13-29-26/h6-14,24H,15-17H2,1-5H3/t24-/m0/s1.
What are the key properties of 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde?
6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde has a molecular weight of 461.56 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]pyridine-3-carbaldehyde is sourced from PubChem (CID 89017829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).