[(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate

C18H28O6 — CID 11727541

IUPAC[(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C18H28O6/c1-8-10-13(20-11(3)19)15-16(24-18(6,7)23-15)14-12(9-2)21-17(4,5)22-14/h8-9,12-16H,1-2,10H2,3-7H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyQFCKWXSBLCWYQL-GCSSGZNBSA-N
MW340.42 g/mol
LogP2.72
Rot. Bonds6

About [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate

[(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate (PubChem CID 11727541) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
PubChem CID11727541
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate
SMILESC=CC[C@@H](OC(C)=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1C=C
InChIInChI=1S/C18H28O6/c1-8-10-13(20-11(3)19)15-16(24-18(6,7)23-15)14-12(9-2)21-17(4,5)22-14/h8-9,12-16H,1-2,10H2,3-7H3/t12-,13+,14+,15+,16-/m0/s1
InChIKeyQFCKWXSBLCWYQL-GCSSGZNBSA-N
XLogP2.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
The IUPAC name of [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate (CID 11727541) is [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
The canonical SMILES for [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate is C=CC[C@@H](OC(C)=O)[C@H]1OC(C)(C)O[C@H]1[C@@H]1OC(C)(C)O[C@H]1C=C.
What is the InChIKey of [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
The InChIKey is QFCKWXSBLCWYQL-GCSSGZNBSA-N. The full InChI is InChI=1S/C18H28O6/c1-8-10-13(20-11(3)19)15-16(24-18(6,7)23-15)14-12(9-2)21-17(4,5)22-14/h8-9,12-16H,1-2,10H2,3-7H3/t12-,13+,14+,15+,16-/m0/s1.
What are the key properties of [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate?
[(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate has a molecular weight of 340.42 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5R)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] acetate is sourced from PubChem (CID 11727541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).