3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde

C22H26O6 — CID 59544272

IUPAC3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde
SMILESCOc1cc(OC[C@H]2COC(C)(C)O2)cc(OC)c1-c1cccc(C=O)c1C
InChIInChI=1S/C22H26O6/c1-14-15(11-23)7-6-8-18(14)21-19(24-4)9-16(10-20(21)25-5)26-12-17-13-27-22(2,3)28-17/h6-11,17H,12-13H2,1-5H3/t17-/m0/s1
InChIKeyPMIHSXHNURNMLC-KRWDZBQOSA-N
MW386.44 g/mol
LogP4.02
Rot. Bonds7

About 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde

3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde (PubChem CID 59544272) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde
PubChem CID59544272
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde
SMILESCOc1cc(OC[C@H]2COC(C)(C)O2)cc(OC)c1-c1cccc(C=O)c1C
InChIInChI=1S/C22H26O6/c1-14-15(11-23)7-6-8-18(14)21-19(24-4)9-16(10-20(21)25-5)26-12-17-13-27-22(2,3)28-17/h6-11,17H,12-13H2,1-5H3/t17-/m0/s1
InChIKeyPMIHSXHNURNMLC-KRWDZBQOSA-N
XLogP4.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.02
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 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde?
The IUPAC name of 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde (CID 59544272) is 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde.
What is the SMILES notation for 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde?
The canonical SMILES for 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde is COc1cc(OC[C@H]2COC(C)(C)O2)cc(OC)c1-c1cccc(C=O)c1C.
What is the InChIKey of 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde?
The InChIKey is PMIHSXHNURNMLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H26O6/c1-14-15(11-23)7-6-8-18(14)21-19(24-4)9-16(10-20(21)25-5)26-12-17-13-27-22(2,3)28-17/h6-11,17H,12-13H2,1-5H3/t17-/m0/s1.
What are the key properties of 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde?
3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde has a molecular weight of 386.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2,6-dimethoxyphenyl]-2-methylbenzaldehyde is sourced from PubChem (CID 59544272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).