(2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane

C12H22O2 — CID 11063410

IUPAC(2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane
SMILESCO/C=C1\C[C@H](C(C)C)O[C@H]1C(C)C
InChIInChI=1S/C12H22O2/c1-8(2)11-6-10(7-13-5)12(14-11)9(3)4/h7-9,11-12H,6H2,1-5H3/b10-7+/t11-,12+/m1/s1
InChIKeyXUPRNCBQXJGJQB-XJUJAYADSA-N
MW198.31 g/mol
LogP2.99
Rot. Bonds3

About (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane

(2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane (PubChem CID 11063410) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane.

Molecular Properties

Compound Name(2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane
PubChem CID11063410
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane
SMILESCO/C=C1\C[C@H](C(C)C)O[C@H]1C(C)C
InChIInChI=1S/C12H22O2/c1-8(2)11-6-10(7-13-5)12(14-11)9(3)4/h7-9,11-12H,6H2,1-5H3/b10-7+/t11-,12+/m1/s1
InChIKeyXUPRNCBQXJGJQB-XJUJAYADSA-N
XLogP2.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane?
The IUPAC name of (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane (CID 11063410) is (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane.
What is the SMILES notation for (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane?
The canonical SMILES for (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane is CO/C=C1\C[C@H](C(C)C)O[C@H]1C(C)C.
What is the InChIKey of (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane?
The InChIKey is XUPRNCBQXJGJQB-XJUJAYADSA-N. The full InChI is InChI=1S/C12H22O2/c1-8(2)11-6-10(7-13-5)12(14-11)9(3)4/h7-9,11-12H,6H2,1-5H3/b10-7+/t11-,12+/m1/s1.
What are the key properties of (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane?
(2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane has a molecular weight of 198.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5R)-3-(methoxymethylidene)-2,5-di(propan-2-yl)oxolane is sourced from PubChem (CID 11063410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).