(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane

C30H60O2 — CID 15882396

IUPAC(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCCCC[C@H]1C[C@@H](CCCCC)OC(C)(C)O1
InChIInChI=1S/C30H60O2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29-27-28(25-23-8-6-2)31-30(3,4)32-29/h28-29H,5-27H2,1-4H3/t28-,29+/m1/s1
InChIKeyMDXXSZXWXVMUST-WDYNHAJCSA-N
MW452.81 g/mol
LogP10.52
Rot. Bonds22

About (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane

(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane (PubChem CID 15882396) has the molecular formula C30H60O2 and a molecular weight of 452.81 g/mol. Its IUPAC name is (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane.

Molecular Properties

Compound Name(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
PubChem CID15882396
Molecular FormulaC30H60O2
Molecular Weight452.81 g/mol
Exact Mass452.46
IUPAC Name(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
SMILESCCCCCCCCCCCCCCCCCCC[C@H]1C[C@@H](CCCCC)OC(C)(C)O1
InChIInChI=1S/C30H60O2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29-27-28(25-23-8-6-2)31-30(3,4)32-29/h28-29H,5-27H2,1-4H3/t28-,29+/m1/s1
InChIKeyMDXXSZXWXVMUST-WDYNHAJCSA-N
XLogP10.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.81
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-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

[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine
CID 58646740
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
(4R,6R)-2,2-dimethyl-4-pentyl-6-propan-2-yl-1,3-dioxane
CID 102061144
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
4-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11275466
4-decyl-2,2-dimethyl-1,3-dioxolane
CID 71411741
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
(2S,4R)-4-heptyl-2-(iodomethyl)-2-methyloxetane
CID 11255336
2-tetradecyloxirane
CID 23741
(2R)-2-octadecyloxirane
CID 98043533
(2S)-2-pentadecyloxirane
CID 10706151

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane?
The IUPAC name of (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane (CID 15882396) is (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane.
What is the SMILES notation for (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane?
The canonical SMILES for (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane is CCCCCCCCCCCCCCCCCCC[C@H]1C[C@@H](CCCCC)OC(C)(C)O1.
What is the InChIKey of (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane?
The InChIKey is MDXXSZXWXVMUST-WDYNHAJCSA-N. The full InChI is InChI=1S/C30H60O2/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29-27-28(25-23-8-6-2)31-30(3,4)32-29/h28-29H,5-27H2,1-4H3/t28-,29+/m1/s1.
What are the key properties of (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane?
(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane has a molecular weight of 452.81 g/mol, XLogP of 10.52, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane is sourced from PubChem (CID 15882396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).