(4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane

C14H22O2 — CID 51002685

IUPAC(4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane
SMILESC#C[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C(=C)C)[C@H]1C
InChIInChI=1S/C14H22O2/c1-8-12-11(5)13(10(4)9(2)3)16-14(6,7)15-12/h1,10-13H,2H2,3-7H3/t10-,11-,12-,13-/m0/s1
InChIKeyPLOHVSOCPYMGFC-CYDGBPFRSA-N
MW222.33 g/mol
LogP2.99
Rot. Bonds2

About (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane

(4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane (PubChem CID 51002685) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane
PubChem CID51002685
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane
SMILESC#C[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C(=C)C)[C@H]1C
InChIInChI=1S/C14H22O2/c1-8-12-11(5)13(10(4)9(2)3)16-14(6,7)15-12/h1,10-13H,2H2,3-7H3/t10-,11-,12-,13-/m0/s1
InChIKeyPLOHVSOCPYMGFC-CYDGBPFRSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
The IUPAC name of (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane (CID 51002685) is (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane.
What is the SMILES notation for (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
The canonical SMILES for (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane is C#C[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)C(=C)C)[C@H]1C.
What is the InChIKey of (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
The InChIKey is PLOHVSOCPYMGFC-CYDGBPFRSA-N. The full InChI is InChI=1S/C14H22O2/c1-8-12-11(5)13(10(4)9(2)3)16-14(6,7)15-12/h1,10-13H,2H2,3-7H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
(4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane has a molecular weight of 222.33 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-4-ethynyl-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 51002685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).