(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane

C22H36O3 — CID 11089376

IUPAC(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane
SMILESC[C@@H](CCCC[C@H]1OC(C)(C)OC1(C)C)CCOCc1ccccc1
InChIInChI=1S/C22H36O3/c1-18(15-16-23-17-19-12-7-6-8-13-19)11-9-10-14-20-21(2,3)25-22(4,5)24-20/h6-8,12-13,18,20H,9-11,14-17H2,1-5H3/t18-,20+/m0/s1
InChIKeyHYRYEEBOOSXZIP-AZUAARDMSA-N
MW348.53 g/mol
LogP5.72
Rot. Bonds10

About (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane

(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane (PubChem CID 11089376) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane.

Molecular Properties

Compound Name(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane
PubChem CID11089376
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane
SMILESC[C@@H](CCCC[C@H]1OC(C)(C)OC1(C)C)CCOCc1ccccc1
InChIInChI=1S/C22H36O3/c1-18(15-16-23-17-19-12-7-6-8-13-19)11-9-10-14-20-21(2,3)25-22(4,5)24-20/h6-8,12-13,18,20H,9-11,14-17H2,1-5H3/t18-,20+/m0/s1
InChIKeyHYRYEEBOOSXZIP-AZUAARDMSA-N
XLogP5.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane with MolForge

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Related Compounds

4,4-dimethyl-5-[(3S)-3-methyl-5-phenylmethoxypentyl]-1,3-dioxolane
CID 71659208
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
(6-bromo-5-methylhexoxy)methylbenzene
CID 130588716
[(3R)-9,9-dibromo-3-methylnon-8-enoxy]methylbenzene
CID 134859312
(4R)-2,2-dimethyl-4-[(2S)-4-phenylmethoxybutan-2-yl]-1,3-dioxolane
CID 71534406
4-methyl-7-phenylmethoxyheptan-1-ol
CID 142091030
(2-methyl-4-phenylmethoxybutyl)-tri(propan-2-yl)silane
CID 175085284
3-[(2R)-4,4-dibromo-2-(2-phenylmethoxyethyl)but-3-enyl]-2,2-dimethyloxirane
CID 101387059
2-[(3S)-3-methyl-8-phenylmethoxyoctoxy]oxane
CID 11977298
(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
CID 102077008

Frequently Asked Questions

What is the IUPAC name of (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane?
The IUPAC name of (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane (CID 11089376) is (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane.
What is the SMILES notation for (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane?
The canonical SMILES for (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane is C[C@@H](CCCC[C@H]1OC(C)(C)OC1(C)C)CCOCc1ccccc1.
What is the InChIKey of (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane?
The InChIKey is HYRYEEBOOSXZIP-AZUAARDMSA-N. The full InChI is InChI=1S/C22H36O3/c1-18(15-16-23-17-19-12-7-6-8-13-19)11-9-10-14-20-21(2,3)25-22(4,5)24-20/h6-8,12-13,18,20H,9-11,14-17H2,1-5H3/t18-,20+/m0/s1.
What are the key properties of (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane?
(5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane has a molecular weight of 348.53 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2,4,4-tetramethyl-5-[(5S)-5-methyl-7-phenylmethoxyheptyl]-1,3-dioxolane is sourced from PubChem (CID 11089376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).