2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde

C36H42O5 — CID 58083060

IUPAC2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
SMILESCc1cc(OCC2COC(C)(C)OC2)cc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC=O)c1C
InChIInChI=1S/C36H42O5/c1-23-15-30(38-19-26-20-40-35(4,5)41-21-26)16-24(2)34(23)31-8-6-7-27(25(31)3)22-39-29-9-10-32-28(17-29)18-36(12-13-36)33(32)11-14-37/h6-10,14-17,26,33H,11-13,18-22H2,1-5H3
InChIKeyKDCIIUYSSPVGPK-UHFFFAOYSA-N
MW554.73 g/mol
LogP7.64
Rot. Bonds9

About 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde

2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde (PubChem CID 58083060) has the molecular formula C36H42O5 and a molecular weight of 554.73 g/mol. Its IUPAC name is 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
PubChem CID58083060
Molecular FormulaC36H42O5
Molecular Weight554.73 g/mol
Exact Mass554.30
IUPAC Name2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde
SMILESCc1cc(OCC2COC(C)(C)OC2)cc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC=O)c1C
InChIInChI=1S/C36H42O5/c1-23-15-30(38-19-26-20-40-35(4,5)41-21-26)16-24(2)34(23)31-8-6-7-27(25(31)3)22-39-29-9-10-32-28(17-29)18-36(12-13-36)33(32)11-14-37/h6-10,14-17,26,33H,11-13,18-22H2,1-5H3
InChIKeyKDCIIUYSSPVGPK-UHFFFAOYSA-N
XLogP7.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.73
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
The IUPAC name of 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde (CID 58083060) is 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-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-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
The canonical SMILES for 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde is Cc1cc(OCC2COC(C)(C)OC2)cc(C)c1-c1cccc(COc2ccc3c(c2)CC2(CC2)C3CC=O)c1C.
What is the InChIKey of 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
The InChIKey is KDCIIUYSSPVGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O5/c1-23-15-30(38-19-26-20-40-35(4,5)41-21-26)16-24(2)34(23)31-8-6-7-27(25(31)3)22-39-29-9-10-32-28(17-29)18-36(12-13-36)33(32)11-14-37/h6-10,14-17,26,33H,11-13,18-22H2,1-5H3.
What are the key properties of 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde?
2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde has a molecular weight of 554.73 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2,6-dimethylphenyl]-2-methylphenyl]methoxy]spiro[1,3-dihydroindene-2,1'-cyclopropane]-1-yl]acetaldehyde is sourced from PubChem (CID 58083060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).