[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate

C24H30O7 — CID 38347547

IUPAC[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
SMILESC=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23-/m0/s1
InChIKeySITDJJDXDVFCAP-WNSKOXEYSA-N
MW430.50 g/mol
LogP4.52
Rot. Bonds11

About [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate

[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate (PubChem CID 38347547) has the molecular formula C24H30O7 and a molecular weight of 430.50 g/mol. Its IUPAC name is [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
PubChem CID38347547
Molecular FormulaC24H30O7
Molecular Weight430.50 g/mol
Exact Mass430.20
IUPAC Name[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate
SMILESC=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23-/m0/s1
InChIKeySITDJJDXDVFCAP-WNSKOXEYSA-N
XLogP4.52
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate?
The IUPAC name of [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate (CID 38347547) is [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate.
What is the SMILES notation for [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate?
The canonical SMILES for [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate is C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate?
The InChIKey is SITDJJDXDVFCAP-WNSKOXEYSA-N. The full InChI is InChI=1S/C24H30O7/c1-8-9-17-12-21(28-6)24(22(13-17)29-7)30-15(2)23(31-16(3)25)18-10-11-19(26-4)20(14-18)27-5/h8,10-15,23H,1,9H2,2-7H3/t15-,23-/m0/s1.
What are the key properties of [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate?
[(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate has a molecular weight of 430.50 g/mol, XLogP of 4.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2,6-dimethoxy-4-prop-2-enylphenoxy)propyl] acetate is sourced from PubChem (CID 38347547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).