(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane

C21H34O3 — CID 56594681

IUPAC(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-11-14-19-20(24-21(2,3)23-19)15-16-22-17-18-12-9-8-10-13-18/h8-10,12-13,19-20H,4-7,11,14-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyTUSNUOBYNPMVLM-WOJBJXKFSA-N
MW334.50 g/mol
LogP5.47
Rot. Bonds11

About (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane

(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane (PubChem CID 56594681) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
PubChem CID56594681
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
SMILESCCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C21H34O3/c1-4-5-6-7-11-14-19-20(24-21(2,3)23-19)15-16-22-17-18-12-9-8-10-13-18/h8-10,12-13,19-20H,4-7,11,14-17H2,1-3H3/t19-,20-/m1/s1
InChIKeyTUSNUOBYNPMVLM-WOJBJXKFSA-N
XLogP5.47
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
azane;hexoxymethylbenzene
CID 174805489
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
CID 10426992
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
CID 177486467
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane?
The IUPAC name of (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane (CID 56594681) is (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane.
What is the SMILES notation for (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane?
The canonical SMILES for (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane is CCCCCCC[C@H]1OC(C)(C)O[C@@H]1CCOCc1ccccc1.
What is the InChIKey of (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane?
The InChIKey is TUSNUOBYNPMVLM-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-5-6-7-11-14-19-20(24-21(2,3)23-19)15-16-22-17-18-12-9-8-10-13-18/h8-10,12-13,19-20H,4-7,11,14-17H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane?
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane has a molecular weight of 334.50 g/mol, XLogP of 5.47, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane is sourced from PubChem (CID 56594681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).