(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one

C13H18O5 — CID 101074063

IUPAC(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one
SMILESC=CC[C@@H]1OC(=O)O[C@@H]1[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C13H18O5/c1-5-7-9-10(16-12(14)15-9)11-8(6-2)17-13(3,4)18-11/h5-6,8-11H,1-2,7H2,3-4H3/t8-,9-,10-,11-/m0/s1
InChIKeyZEGPNGLYUOZUIJ-NAKRPEOUSA-N
MW254.28 g/mol
LogP2.17
Rot. Bonds4

About (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one

(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one (PubChem CID 101074063) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one
PubChem CID101074063
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one
SMILESC=CC[C@@H]1OC(=O)O[C@@H]1[C@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C13H18O5/c1-5-7-9-10(16-12(14)15-9)11-8(6-2)17-13(3,4)18-11/h5-6,8-11H,1-2,7H2,3-4H3/t8-,9-,10-,11-/m0/s1
InChIKeyZEGPNGLYUOZUIJ-NAKRPEOUSA-N
XLogP2.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one?
The IUPAC name of (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one (CID 101074063) is (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one is C=CC[C@@H]1OC(=O)O[C@@H]1[C@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one?
The InChIKey is ZEGPNGLYUOZUIJ-NAKRPEOUSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-7-9-10(16-12(14)15-9)11-8(6-2)17-13(3,4)18-11/h5-6,8-11H,1-2,7H2,3-4H3/t8-,9-,10-,11-/m0/s1.
What are the key properties of (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one?
(4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one has a molecular weight of 254.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-5-prop-2-enyl-1,3-dioxolan-2-one is sourced from PubChem (CID 101074063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).