(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane

C13H24O3 — CID 134878956

IUPAC(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane
SMILESC[C@@H]1COC(C)(C)OC1[C@@H](C)CCC1CO1
InChIInChI=1S/C13H24O3/c1-9(5-6-11-8-14-11)12-10(2)7-15-13(3,4)16-12/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12?/m0/s1
InChIKeyUFRVPDWFHIQCMW-DMOGRIERSA-N
MW228.33 g/mol
LogP2.59
Rot. Bonds4

About (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane

(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane (PubChem CID 134878956) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane
PubChem CID134878956
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane
SMILESC[C@@H]1COC(C)(C)OC1[C@@H](C)CCC1CO1
InChIInChI=1S/C13H24O3/c1-9(5-6-11-8-14-11)12-10(2)7-15-13(3,4)16-12/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12?/m0/s1
InChIKeyUFRVPDWFHIQCMW-DMOGRIERSA-N
XLogP2.59
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane with MolForge

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Related Compounds

(4S)-4-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-one
CID 13414271
[(2R,3R)-3-[(2R,4R)-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-2-yl]oxiran-2-yl]methanol
CID 56946557
(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpentan-2-one
CID 53392738
(2R,3R,4R)-3-hydroxy-N,N,2-trimethyl-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pentanamide
CID 25140404
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
(4S,5S)-2,2,4,5-tetramethyl-1,3-dioxane
CID 100965726
[(2R)-2-[(4R,5S,6S)-2,2,5-trimethyl-6-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]-1,3-dioxan-4-yl]propyl] acetate
CID 10620195
2-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl]-2,4,4,5,5-pentamethyl-1,3-dioxolane
CID 137496015
(2R,3S,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-tri(propan-2-yl)silyloxypentan-3-ol
CID 134863684
(4R)-4-(cyclopropylmethyl)-2,2-dimethyl-1,3-dioxolane
CID 123766397
(2R,3S)-N,N-dimethyl-3-[(1R)-1-[(4R,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxirane-2-carboxamide
CID 23729632
methyl (Z,4S)-2-methyl-4-[(4S,5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-2-enoate
CID 100978294

Frequently Asked Questions

What is the IUPAC name of (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane?
The IUPAC name of (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane (CID 134878956) is (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane.
What is the SMILES notation for (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane?
The canonical SMILES for (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane is C[C@@H]1COC(C)(C)OC1[C@@H](C)CCC1CO1.
What is the InChIKey of (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane?
The InChIKey is UFRVPDWFHIQCMW-DMOGRIERSA-N. The full InChI is InChI=1S/C13H24O3/c1-9(5-6-11-8-14-11)12-10(2)7-15-13(3,4)16-12/h9-12H,5-8H2,1-4H3/t9-,10+,11?,12?/m0/s1.
What are the key properties of (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane?
(5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane has a molecular weight of 228.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2,2,5-trimethyl-4-[(2S)-4-(oxiran-2-yl)butan-2-yl]-1,3-dioxane is sourced from PubChem (CID 134878956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).