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

C9H14O3 — CID 11499284

IUPAC(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CO1
InChIInChI=1S/C9H14O3/c1-4-6-8(7-5-10-7)12-9(2,3)11-6/h4,6-8H,1,5H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyAKTQXGIWIPHDOK-RNJXMRFFSA-N
MW170.21 g/mol
LogP1.09
Rot. Bonds2

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

(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane (PubChem CID 11499284) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
PubChem CID11499284
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CO1
InChIInChI=1S/C9H14O3/c1-4-6-8(7-5-10-7)12-9(2,3)11-6/h4,6-8H,1,5H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyAKTQXGIWIPHDOK-RNJXMRFFSA-N
XLogP1.09
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.09
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)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The IUPAC name of (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane (CID 11499284) is (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane.
What is the SMILES notation for (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The canonical SMILES for (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@H]1CO1.
What is the InChIKey of (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
The InChIKey is AKTQXGIWIPHDOK-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-8(7-5-10-7)12-9(2,3)11-6/h4,6-8H,1,5H2,2-3H3/t6-,7+,8-/m0/s1.
What are the key properties of (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane?
(4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane has a molecular weight of 170.21 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-ethenyl-2,2-dimethyl-5-[(2R)-oxiran-2-yl]-1,3-dioxolane is sourced from PubChem (CID 11499284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).