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

C12H22O2 — CID 134937906

IUPAC(4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane
SMILESC=C(C)[C@H](C)[C@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C12H22O2/c1-8(2)10(4)11-9(3)7-13-12(5,6)14-11/h9-11H,1,7H2,2-6H3/t9-,10+,11+/m1/s1
InChIKeyAZJKESWOKHFZDP-VWYCJHECSA-N
MW198.31 g/mol
LogP2.99
Rot. Bonds2

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

(4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane (PubChem CID 134937906) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane
PubChem CID134937906
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane
SMILESC=C(C)[C@H](C)[C@H]1OC(C)(C)OC[C@H]1C
InChIInChI=1S/C12H22O2/c1-8(2)10(4)11-9(3)7-13-12(5,6)14-11/h9-11H,1,7H2,2-6H3/t9-,10+,11+/m1/s1
InChIKeyAZJKESWOKHFZDP-VWYCJHECSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
The IUPAC name of (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane (CID 134937906) is (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane.
What is the SMILES notation for (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
The canonical SMILES for (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane is C=C(C)[C@H](C)[C@H]1OC(C)(C)OC[C@H]1C.
What is the InChIKey of (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
The InChIKey is AZJKESWOKHFZDP-VWYCJHECSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)10(4)11-9(3)7-13-12(5,6)14-11/h9-11H,1,7H2,2-6H3/t9-,10+,11+/m1/s1.
What are the key properties of (4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane?
(4R,5R)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane has a molecular weight of 198.31 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)-2,2,5-trimethyl-4-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 134937906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).