(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane

C24H36O4 — CID 118085888

IUPAC(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H]1C[C@@H](C[C@H]2C[C@@H](CCCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C24H36O4/c1-6-19-15-21(27-23(2,3)25-19)17-22-16-20(26-24(4,5)28-22)14-10-13-18-11-8-7-9-12-18/h6-9,11-12,19-22H,1,10,13-17H2,2-5H3/t19-,20-,21+,22-/m1/s1
InChIKeyOTLIRERQLVKKMM-YUMYIRISSA-N
MW388.55 g/mol
LogP5.41
Rot. Bonds7

About (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane

(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane (PubChem CID 118085888) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
PubChem CID118085888
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
SMILESC=C[C@@H]1C[C@@H](C[C@H]2C[C@@H](CCCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1
InChIInChI=1S/C24H36O4/c1-6-19-15-21(27-23(2,3)25-19)17-22-16-20(26-24(4,5)28-22)14-10-13-18-11-8-7-9-12-18/h6-9,11-12,19-22H,1,10,13-17H2,2-5H3/t19-,20-,21+,22-/m1/s1
InChIKeyOTLIRERQLVKKMM-YUMYIRISSA-N
XLogP5.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
The IUPAC name of (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane (CID 118085888) is (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane.
What is the SMILES notation for (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
The canonical SMILES for (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane is C=C[C@@H]1C[C@@H](C[C@H]2C[C@@H](CCCc3ccccc3)OC(C)(C)O2)OC(C)(C)O1.
What is the InChIKey of (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
The InChIKey is OTLIRERQLVKKMM-YUMYIRISSA-N. The full InChI is InChI=1S/C24H36O4/c1-6-19-15-21(27-23(2,3)25-19)17-22-16-20(26-24(4,5)28-22)14-10-13-18-11-8-7-9-12-18/h6-9,11-12,19-22H,1,10,13-17H2,2-5H3/t19-,20-,21+,22-/m1/s1.
What are the key properties of (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane?
(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane has a molecular weight of 388.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane is sourced from PubChem (CID 118085888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).