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

C23H34O5 — CID 118086012

IUPAC(4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O[C@@H](C[C@H]2C[C@H](C=O)OC(C)(C)O2)C[C@H](CCCc2ccccc2)O1
InChIInChI=1S/C23H34O5/c1-22(2)25-18(12-8-11-17-9-6-5-7-10-17)13-19(26-22)14-20-15-21(16-24)28-23(3,4)27-20/h5-7,9-10,16,18-21H,8,11-15H2,1-4H3/t18-,19+,20-,21+/m0/s1
InChIKeyFUCWSQPYQKCJJK-JSXRDJHFSA-N
MW390.52 g/mol
LogP4.42
Rot. Bonds7

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

(4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (PubChem CID 118086012) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.

Molecular Properties

Compound Name(4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
PubChem CID118086012
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
SMILESCC1(C)O[C@@H](C[C@H]2C[C@H](C=O)OC(C)(C)O2)C[C@H](CCCc2ccccc2)O1
InChIInChI=1S/C23H34O5/c1-22(2)25-18(12-8-11-17-9-6-5-7-10-17)13-19(26-22)14-20-15-21(16-24)28-23(3,4)27-20/h5-7,9-10,16,18-21H,8,11-15H2,1-4H3/t18-,19+,20-,21+/m0/s1
InChIKeyFUCWSQPYQKCJJK-JSXRDJHFSA-N
XLogP4.42
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The IUPAC name of (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde (CID 118086012) is (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde.
What is the SMILES notation for (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The canonical SMILES for (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is CC1(C)O[C@@H](C[C@H]2C[C@H](C=O)OC(C)(C)O2)C[C@H](CCCc2ccccc2)O1.
What is the InChIKey of (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
The InChIKey is FUCWSQPYQKCJJK-JSXRDJHFSA-N. The full InChI is InChI=1S/C23H34O5/c1-22(2)25-18(12-8-11-17-9-6-5-7-10-17)13-19(26-22)14-20-15-21(16-24)28-23(3,4)27-20/h5-7,9-10,16,18-21H,8,11-15H2,1-4H3/t18-,19+,20-,21+/m0/s1.
What are the key properties of (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde?
(4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde has a molecular weight of 390.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde is sourced from PubChem (CID 118086012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).