(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane

C11H18O3 — CID 11790160

IUPAC(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
SMILESCC(C)=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CO1
InChIInChI=1S/C11H18O3/c1-7(2)5-8-10(9-6-12-9)14-11(3,4)13-8/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyIUZPLDRUXCQISO-AEJSXWLSSA-N
MW198.26 g/mol
LogP1.87
Rot. Bonds2

About (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane

(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane (PubChem CID 11790160) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
PubChem CID11790160
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
SMILESCC(C)=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CO1
InChIInChI=1S/C11H18O3/c1-7(2)5-8-10(9-6-12-9)14-11(3,4)13-8/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m0/s1
InChIKeyIUZPLDRUXCQISO-AEJSXWLSSA-N
XLogP1.87
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The IUPAC name of (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane (CID 11790160) is (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The canonical SMILES for (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane is CC(C)=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CO1.
What is the InChIKey of (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The InChIKey is IUZPLDRUXCQISO-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(2)5-8-10(9-6-12-9)14-11(3,4)13-8/h5,8-10H,6H2,1-4H3/t8-,9+,10-/m0/s1.
What are the key properties of (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
(4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane has a molecular weight of 198.26 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,2-dimethyl-4-(2-methylprop-1-enyl)-5-[(2R)-oxiran-2-yl]-1,3-dioxolane is sourced from PubChem (CID 11790160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).