[(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone

C22H26O4 — CID 11824393

IUPAC[(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2OC(C)(C)O[C@@H]2CCCc2ccccc2)cc1
InChIInChI=1S/C22H26O4/c1-22(2)25-19(11-7-10-16-8-5-4-6-9-16)21(26-22)20(23)17-12-14-18(24-3)15-13-17/h4-6,8-9,12-15,19,21H,7,10-11H2,1-3H3/t19-,21-/m1/s1
InChIKeyOTUYFIIAKJMMJF-TZIWHRDSSA-N
MW354.45 g/mol
LogP4.42
Rot. Bonds7

About [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone

[(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone (PubChem CID 11824393) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone
PubChem CID11824393
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name[(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2OC(C)(C)O[C@@H]2CCCc2ccccc2)cc1
InChIInChI=1S/C22H26O4/c1-22(2)25-19(11-7-10-16-8-5-4-6-9-16)21(26-22)20(23)17-12-14-18(24-3)15-13-17/h4-6,8-9,12-15,19,21H,7,10-11H2,1-3H3/t19-,21-/m1/s1
InChIKeyOTUYFIIAKJMMJF-TZIWHRDSSA-N
XLogP4.42
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone with MolForge

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Related Compounds

[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152
(4-methoxyphenyl)-[(2S,3R)-3-pentyloxiran-2-yl]methanone
CID 87794679
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
benzyl N-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(4R,5S)-5-(4-methoxybenzoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopropan-2-yl]carbamate
CID 11801201
(4R)-3,4-bis(4-methoxyphenyl)-5-(3-phenylpropyl)-1,3-oxazolidin-2-one
CID 25064172
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
methyl (4R,5S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 10635449
methyl (4S)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 59924048
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12023939

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone (CID 11824393) is [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2OC(C)(C)O[C@@H]2CCCc2ccccc2)cc1.
What is the InChIKey of [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone?
The InChIKey is OTUYFIIAKJMMJF-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H26O4/c1-22(2)25-19(11-7-10-16-8-5-4-6-9-16)21(26-22)20(23)17-12-14-18(24-3)15-13-17/h4-6,8-9,12-15,19,21H,7,10-11H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone?
[(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone has a molecular weight of 354.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2,2-dimethyl-5-(3-phenylpropyl)-1,3-dioxolan-4-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 11824393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).