[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate

C21H26O6 — CID 163185203

IUPAC[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C[C@H](C)OC(C)=O)c(CC=C(C)C)c1
InChIInChI=1S/C21H26O6/c1-14(2)6-9-18-13-17(8-11-20(23)25-5)7-10-19(18)27-21(24)12-15(3)26-16(4)22/h6-8,10-11,13,15H,9,12H2,1-5H3/b11-8+/t15-/m0/s1
InChIKeyCCOYEMUNRDWWND-SHQCLWGWSA-N
MW374.43 g/mol
LogP3.63
Rot. Bonds8

About [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate

[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate (PubChem CID 163185203) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate.

Molecular Properties

Compound Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate
PubChem CID163185203
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)C[C@H](C)OC(C)=O)c(CC=C(C)C)c1
InChIInChI=1S/C21H26O6/c1-14(2)6-9-18-13-17(8-11-20(23)25-5)7-10-19(18)27-21(24)12-15(3)26-16(4)22/h6-8,10-11,13,15H,9,12H2,1-5H3/b11-8+/t15-/m0/s1
InChIKeyCCOYEMUNRDWWND-SHQCLWGWSA-N
XLogP3.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 118706856
methyl (E)-3-[4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]phenyl]prop-2-enoate
CID 70452071
(E)-3-[4-[(Z,4Z)-4-ethylidenehept-5-enoyl]oxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoic acid
CID 142412515
methyl 3-[4-hydroxy-3-(4-hydroxy-3-methylbut-2-enyl)phenyl]prop-2-enoate
CID 163008287
methyl (E)-3-[4-hydroxy-3-[(E)-4-hydroxy-3-methylbut-2-enyl]phenyl]prop-2-enoate
CID 14730824
[4-[(1E,6E)-7-[4-[(3R)-3-hydroxybutanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (3R)-3-hydroxybutanoate
CID 148676132
3-[3-[(4R)-4-acetyloxy-3,7-dimethylocta-2,6-dienyl]-4-methoxyphenyl]prop-2-enoic acid
CID 162936681
benzyl (2S,3R)-2-[[(E)-3-[4-acetyloxy-3-(3-methylbut-2-enyl)phenyl]prop-2-enoyl]amino]-3-hydroxybutanoate
CID 164613310
(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(2-methoxyphenyl)prop-2-en-1-one
CID 89265803
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)-2-oxoethoxy]phenyl]prop-2-enoate
CID 162516171
methyl (E)-3-[3-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 16764845

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate?
The IUPAC name of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate (CID 163185203) is [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate.
What is the SMILES notation for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate?
The canonical SMILES for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate is COC(=O)/C=C/c1ccc(OC(=O)C[C@H](C)OC(C)=O)c(CC=C(C)C)c1.
What is the InChIKey of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate?
The InChIKey is CCOYEMUNRDWWND-SHQCLWGWSA-N. The full InChI is InChI=1S/C21H26O6/c1-14(2)6-9-18-13-17(8-11-20(23)25-5)7-10-19(18)27-21(24)12-15(3)26-16(4)22/h6-8,10-11,13,15H,9,12H2,1-5H3/b11-8+/t15-/m0/s1.
What are the key properties of [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate?
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate has a molecular weight of 374.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-(3-methylbut-2-enyl)phenyl] (3S)-3-acetyloxybutanoate is sourced from PubChem (CID 163185203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).