(4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane

C19H29IO3 — CID 101488694

IUPAC(4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCO[C@H](c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1CI
InChIInChI=1S/C19H29IO3/c1-4-5-6-10-13-21-17(15-11-8-7-9-12-15)18-16(14-20)22-19(2,3)23-18/h7-9,11-12,16-18H,4-6,10,13-14H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyWHQDHIMPIKZQOL-KURKYZTESA-N
MW432.34 g/mol
LogP5.28
Rot. Bonds9

About (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane

(4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 101488694) has the molecular formula C19H29IO3 and a molecular weight of 432.34 g/mol. Its IUPAC name is (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID101488694
Molecular FormulaC19H29IO3
Molecular Weight432.34 g/mol
Exact Mass432.12
IUPAC Name(4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCCCCCCO[C@H](c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1CI
InChIInChI=1S/C19H29IO3/c1-4-5-6-10-13-21-17(15-11-8-7-9-12-15)18-16(14-20)22-19(2,3)23-18/h7-9,11-12,16-18H,4-6,10,13-14H2,1-3H3/t16-,17-,18+/m1/s1
InChIKeyWHQDHIMPIKZQOL-KURKYZTESA-N
XLogP5.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.34
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[pentoxy(phenyl)methyl]oxirane
CID 56615808
(1,2-dihexoxy-2-phenylethyl)benzene
CID 14092843
didecoxymethylbenzene
CID 150039155
2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
CID 175332713
nonoxy(phenyl)methanol
CID 70405769
1-dodecoxyhexylbenzene
CID 174774790
octadecoxy(phenyl)methanol
CID 141167921
(1R)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 140502477
1-pentoxypropylbenzene
CID 57033372
N-(2-pentoxy-2-phenylethyl)cyclopropanamine
CID 55036631
(1R)-1-[(4S,5R)-2,2-dimethyl-5-[(E)-tridec-1-enyl]-1,3-dioxolan-4-yl]-2-trityloxyethanol
CID 56954451
[(4R,5S)-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 23245446

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane (CID 101488694) is (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane is CCCCCCO[C@H](c1ccccc1)[C@H]1OC(C)(C)O[C@@H]1CI.
What is the InChIKey of (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is WHQDHIMPIKZQOL-KURKYZTESA-N. The full InChI is InChI=1S/C19H29IO3/c1-4-5-6-10-13-21-17(15-11-8-7-9-12-15)18-16(14-20)22-19(2,3)23-18/h7-9,11-12,16-18H,4-6,10,13-14H2,1-3H3/t16-,17-,18+/m1/s1.
What are the key properties of (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane?
(4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 432.34 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(R)-hexoxy(phenyl)methyl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101488694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).