2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]

C29H29F3O3 — CID 140877864

IUPAC2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]
SMILESCC1(C)OCC2(CO1)CC(c1ccccc1C(F)(F)F)c1cc(COCc3ccccc3)ccc12
InChIInChI=1S/C29H29F3O3/c1-27(2)34-18-28(19-35-27)15-24(22-10-6-7-11-26(22)29(30,31)32)23-14-21(12-13-25(23)28)17-33-16-20-8-4-3-5-9-20/h3-14,24H,15-19H2,1-2H3
InChIKeyXNIIZSJWIAULJT-UHFFFAOYSA-N
MW482.54 g/mol
LogP6.98
Rot. Bonds5

About 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]

2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane] (PubChem CID 140877864) has the molecular formula C29H29F3O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane].

Molecular Properties

Compound Name2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]
PubChem CID140877864
Molecular FormulaC29H29F3O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]
SMILESCC1(C)OCC2(CO1)CC(c1ccccc1C(F)(F)F)c1cc(COCc3ccccc3)ccc12
InChIInChI=1S/C29H29F3O3/c1-27(2)34-18-28(19-35-27)15-24(22-10-6-7-11-26(22)29(30,31)32)23-14-21(12-13-25(23)28)17-33-16-20-8-4-3-5-9-20/h3-14,24H,15-19H2,1-2H3
InChIKeyXNIIZSJWIAULJT-UHFFFAOYSA-N
XLogP6.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[(4-fluoro-3-phenylphenyl)methoxy]-5-methyl-1-propan-2-yl-2,3-dihydro-1H-indene
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(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-5,5-difluoro-6-methylheptan-2-yl]-7a-methyl-4-[2-[(3R,5S)-2-methyl-3,5-bis(phenylmethoxy)cyclohexen-1-yl]ethenyl]-1,2,3,3a,6,7-hexahydroindene
CID 53799612
8-[4-(Phenylmethoxymethyl)-2-(trifluoromethyl)phenyl]-1,4-dioxaspiro[4.5]decane
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CID 59207553
5-(5-Propyloxan-2-yl)-2-(5,6,7-trifluoronaphthalen-2-yl)-1,3-dioxane
CID 59207578
5-butyl-2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3-fluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 59247063
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CID 59247139
2-[4-[4-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-3,5-difluorophenyl]-3-fluorophenyl]-5-propyl-1,3-dioxane
CID 59247398

Frequently Asked Questions

What is the IUPAC name of 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]?
The IUPAC name of 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane] (CID 140877864) is 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane].
What is the SMILES notation for 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]?
The canonical SMILES for 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane] is CC1(C)OCC2(CO1)CC(c1ccccc1C(F)(F)F)c1cc(COCc3ccccc3)ccc12.
What is the InChIKey of 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]?
The InChIKey is XNIIZSJWIAULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3O3/c1-27(2)34-18-28(19-35-27)15-24(22-10-6-7-11-26(22)29(30,31)32)23-14-21(12-13-25(23)28)17-33-16-20-8-4-3-5-9-20/h3-14,24H,15-19H2,1-2H3.
What are the key properties of 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane]?
2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane] has a molecular weight of 482.54 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',2'-dimethyl-6-(phenylmethoxymethyl)-1-[2-(trifluoromethyl)phenyl]spiro[1,2-dihydroindene-3,5'-1,3-dioxane] is sourced from PubChem (CID 140877864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).