(4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane

C15H28O3 — CID 53235916

IUPAC(4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane
SMILESC=C[C@H](C)[C@H](C[C@@H]1OC(C)(C)OCC1(C)C)OC
InChIInChI=1S/C15H28O3/c1-8-11(2)12(16-7)9-13-14(3,4)10-17-15(5,6)18-13/h8,11-13H,1,9-10H2,2-7H3/t11-,12-,13-/m0/s1
InChIKeyXROUBQXAEQPECT-AVGNSLFASA-N
MW256.39 g/mol
LogP3.39
Rot. Bonds5

About (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane

(4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane (PubChem CID 53235916) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane.

Molecular Properties

Compound Name(4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane
PubChem CID53235916
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name(4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane
SMILESC=C[C@H](C)[C@H](C[C@@H]1OC(C)(C)OCC1(C)C)OC
InChIInChI=1S/C15H28O3/c1-8-11(2)12(16-7)9-13-14(3,4)10-17-15(5,6)18-13/h8,11-13H,1,9-10H2,2-7H3/t11-,12-,13-/m0/s1
InChIKeyXROUBQXAEQPECT-AVGNSLFASA-N
XLogP3.39
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane?
The IUPAC name of (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane (CID 53235916) is (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane.
What is the SMILES notation for (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane?
The canonical SMILES for (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane is C=C[C@H](C)[C@H](C[C@@H]1OC(C)(C)OCC1(C)C)OC.
What is the InChIKey of (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane?
The InChIKey is XROUBQXAEQPECT-AVGNSLFASA-N. The full InChI is InChI=1S/C15H28O3/c1-8-11(2)12(16-7)9-13-14(3,4)10-17-15(5,6)18-13/h8,11-13H,1,9-10H2,2-7H3/t11-,12-,13-/m0/s1.
What are the key properties of (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane?
(4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane has a molecular weight of 256.39 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S,3S)-2-methoxy-3-methylpent-4-enyl]-2,2,5,5-tetramethyl-1,3-dioxane is sourced from PubChem (CID 53235916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).