2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde

C29H30O2 — CID 87126217

IUPAC2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC=O)c1C
InChIInChI=1S/C29H30O2/c1-19-6-4-7-20(2)28(19)25-9-5-8-22(21(25)3)18-31-24-10-11-26-23(16-24)17-29(13-14-29)27(26)12-15-30/h4-11,15-16,27H,12-14,17-18H2,1-3H3
InChIKeyNTGFWKGUYWOSSZ-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.87
Rot. Bonds6

About 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde

2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde (PubChem CID 87126217) has the molecular formula C29H30O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
PubChem CID87126217
Molecular FormulaC29H30O2
Molecular Weight410.56 g/mol
Exact Mass410.22
IUPAC Name2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
SMILESCc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC=O)c1C
InChIInChI=1S/C29H30O2/c1-19-6-4-7-20(2)28(19)25-9-5-8-22(21(25)3)18-31-24-10-11-26-23(16-24)17-29(13-14-29)27(26)12-15-30/h4-11,15-16,27H,12-14,17-18H2,1-3H3
InChIKeyNTGFWKGUYWOSSZ-UHFFFAOYSA-N
XLogP6.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
The IUPAC name of 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde (CID 87126217) is 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde is Cc1cccc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC=O)c1C.
What is the InChIKey of 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
The InChIKey is NTGFWKGUYWOSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O2/c1-19-6-4-7-20(2)28(19)25-9-5-8-22(21(25)3)18-31-24-10-11-26-23(16-24)17-29(13-14-29)27(26)12-15-30/h4-11,15-16,27H,12-14,17-18H2,1-3H3.
What are the key properties of 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde has a molecular weight of 410.56 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-(2,6-dimethylphenyl)-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde is sourced from PubChem (CID 87126217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).