(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane

C27H46O3 — CID 11475618

IUPAC(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCOC[C@@H]1CCOC(c2ccccc2)O1
InChIInChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-28-24-26-21-23-29-27(30-26)25-19-16-15-17-20-25/h15-17,19-20,26-27H,2-14,18,21-24H2,1H3/t26-,27?/m0/s1
InChIKeyYHDLMKLSXCCZGP-QBHOUYDASA-N
MW418.66 g/mol
LogP7.99
Rot. Bonds18

About (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane

(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane (PubChem CID 11475618) has the molecular formula C27H46O3 and a molecular weight of 418.66 g/mol. Its IUPAC name is (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
PubChem CID11475618
Molecular FormulaC27H46O3
Molecular Weight418.66 g/mol
Exact Mass418.34
IUPAC Name(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCOC[C@@H]1CCOC(c2ccccc2)O1
InChIInChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-28-24-26-21-23-29-27(30-26)25-19-16-15-17-20-25/h15-17,19-20,26-27H,2-14,18,21-24H2,1H3/t26-,27?/m0/s1
InChIKeyYHDLMKLSXCCZGP-QBHOUYDASA-N
XLogP7.99
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.66
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dodecoxymethyl)-2-phenyl-1,3-dioxolane
CID 70507208
4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
CID 163610147
2-(4-butoxyphenyl)-4-pentyl-1,3-dioxane
CID 23041609
[(2S,4S)-2-phenyl-1,3-dioxan-4-yl]methoxy-tri(propan-2-yl)silane
CID 16688961
4-hexyl-2-phenyl-1,3-dioxolane
CID 13289082
2-(4-butoxyphenyl)-4-ethyl-1,3-dioxane
CID 23041443
4-heptyl-2-(4-methoxyphenyl)-1,3-dioxane
CID 23041057
O-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl]hydroxylamine
CID 53421244
4-heptyl-2-(4-pentylphenyl)-1,3-dioxane
CID 23041428
N-methyl-1-(2-phenyl-1,3-dioxan-4-yl)methanamine
CID 58287035
O-[2-(2-phenyl-1,3-dioxan-4-yl)ethyl]hydroxylamine;hydrochloride
CID 53421243
5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 166060654

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane?
The IUPAC name of (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane (CID 11475618) is (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane.
What is the SMILES notation for (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane?
The canonical SMILES for (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane is CCCCCCCCCCCCCCCCOC[C@@H]1CCOC(c2ccccc2)O1.
What is the InChIKey of (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane?
The InChIKey is YHDLMKLSXCCZGP-QBHOUYDASA-N. The full InChI is InChI=1S/C27H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-22-28-24-26-21-23-29-27(30-26)25-19-16-15-17-20-25/h15-17,19-20,26-27H,2-14,18,21-24H2,1H3/t26-,27?/m0/s1.
What are the key properties of (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane?
(4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane has a molecular weight of 418.66 g/mol, XLogP of 7.99, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(hexadecoxymethyl)-2-phenyl-1,3-dioxane is sourced from PubChem (CID 11475618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).