methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate

C23H32O5 — CID 11361240

IUPACmethyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H32O5/c1-16(13-18(3)22(24)25-6)12-17(2)21(20-15-27-23(4,5)28-20)26-14-19-10-8-7-9-11-19/h7-13,17,20-21H,14-15H2,1-6H3/b16-12+,18-13+/t17-,20-,21+/m1/s1
InChIKeySSQAJMVLFIVMFS-PLPOUEETSA-N
MW388.50 g/mol
LogP4.43
Rot. Bonds8

About methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate

methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate (PubChem CID 11361240) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
PubChem CID11361240
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
SMILESCOC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1
InChIInChI=1S/C23H32O5/c1-16(13-18(3)22(24)25-6)12-17(2)21(20-15-27-23(4,5)28-20)26-14-19-10-8-7-9-11-19/h7-13,17,20-21H,14-15H2,1-6H3/b16-12+,18-13+/t17-,20-,21+/m1/s1
InChIKeySSQAJMVLFIVMFS-PLPOUEETSA-N
XLogP4.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate (CID 11361240) is methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate is COC(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](OCc1ccccc1)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate?
The InChIKey is SSQAJMVLFIVMFS-PLPOUEETSA-N. The full InChI is InChI=1S/C23H32O5/c1-16(13-18(3)22(24)25-6)12-17(2)21(20-15-27-23(4,5)28-20)26-14-19-10-8-7-9-11-19/h7-13,17,20-21H,14-15H2,1-6H3/b16-12+,18-13+/t17-,20-,21+/m1/s1.
What are the key properties of methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate?
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate has a molecular weight of 388.50 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate is sourced from PubChem (CID 11361240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).