3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal

C17H20O5 — CID 10913729

IUPAC3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESC=C(c1ccc2c(c1)OCO2)[C@@H]1OC(C)(C)O[C@@H]1CCC=O
InChIInChI=1S/C17H20O5/c1-11(12-6-7-13-15(9-12)20-10-19-13)16-14(5-4-8-18)21-17(2,3)22-16/h6-9,14,16H,1,4-5,10H2,2-3H3/t14-,16+/m1/s1
InChIKeyPSZUAGAISUZWSU-ZBFHGGJFSA-N
MW304.34 g/mol
LogP2.93
Rot. Bonds5

About 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal

3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (PubChem CID 10913729) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.

Molecular Properties

Compound Name3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
PubChem CID10913729
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
SMILESC=C(c1ccc2c(c1)OCO2)[C@@H]1OC(C)(C)O[C@@H]1CCC=O
InChIInChI=1S/C17H20O5/c1-11(12-6-7-13-15(9-12)20-10-19-13)16-14(5-4-8-18)21-17(2,3)22-16/h6-9,14,16H,1,4-5,10H2,2-3H3/t14-,16+/m1/s1
InChIKeyPSZUAGAISUZWSU-ZBFHGGJFSA-N
XLogP2.93
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The IUPAC name of 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal (CID 10913729) is 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal.
What is the SMILES notation for 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The canonical SMILES for 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is C=C(c1ccc2c(c1)OCO2)[C@@H]1OC(C)(C)O[C@@H]1CCC=O.
What is the InChIKey of 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
The InChIKey is PSZUAGAISUZWSU-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H20O5/c1-11(12-6-7-13-15(9-12)20-10-19-13)16-14(5-4-8-18)21-17(2,3)22-16/h6-9,14,16H,1,4-5,10H2,2-3H3/t14-,16+/m1/s1.
What are the key properties of 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal?
3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal has a molecular weight of 304.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal is sourced from PubChem (CID 10913729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).