(4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane

C8H16O2 — CID 12701808

IUPAC(4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane
SMILESCC(C)[C@H]1COCO[C@H]1C
InChIInChI=1S/C8H16O2/c1-6(2)8-4-9-5-10-7(8)3/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyLJHJZPVNOFOZHL-JGVFFNPUSA-N
MW144.21 g/mol
LogP1.65
Rot. Bonds1

About (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane

(4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane (PubChem CID 12701808) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane
PubChem CID12701808
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Name(4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane
SMILESCC(C)[C@H]1COCO[C@H]1C
InChIInChI=1S/C8H16O2/c1-6(2)8-4-9-5-10-7(8)3/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1
InChIKeyLJHJZPVNOFOZHL-JGVFFNPUSA-N
XLogP1.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Isopropyl-5,5-dimethyl-1,3-dioxane
CID 96021
1,3-Dioxane, 4-(1-methylethyl)
CID 15183026
5-Ethyl-5-(1-methoxyethyl)-2-(propan-2-yl)-1,3-dioxane
CID 28513
5-(1-Methoxyethyl)-2-methyl-5-(propan-2-yl)-1,3-dioxane
CID 199634
4-Ethyl-5-methyl-1,3-dioxane
CID 14226437
2,2,4-Trimethyl-5-ethyl-1,3-dioxane
CID 129784838
4,5,6-Trimethyl-1,3-dioxane
CID 301566
(2S,6R)-2-methoxy-4,4,6-trimethyl-1,3-dioxane
CID 134879086
4-(Fluoromethyl)-2,2-dimethyl-5-propan-2-yl-1,3-dioxane
CID 167263940
4,4,6-Trimethyl-2-(propan-2-yl)-1,3-dioxane
CID 283988
1,3-Dioxane, 4-(2-methylpropyl)
CID 91749787
4,6-Di(propan-2-yl)-1,3-dioxane
CID 567474

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane?
The IUPAC name of (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane (CID 12701808) is (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane?
The canonical SMILES for (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane is CC(C)[C@H]1COCO[C@H]1C.
What is the InChIKey of (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane?
The InChIKey is LJHJZPVNOFOZHL-JGVFFNPUSA-N. The full InChI is InChI=1S/C8H16O2/c1-6(2)8-4-9-5-10-7(8)3/h6-8H,4-5H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane?
(4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane has a molecular weight of 144.21 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-5-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 12701808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).