[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate

C32H34O5 — CID 11364022

IUPAC[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate
SMILESC=CCCC[C@H](C)OC(=O)c1c(CC(=O)C=C)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C32H34O5/c1-4-6-9-14-24(3)37-32(34)31-27(19-28(33)5-2)20-29(35-22-25-15-10-7-11-16-25)21-30(31)36-23-26-17-12-8-13-18-26/h4-5,7-8,10-13,15-18,20-21,24H,1-2,6,9,14,19,22-23H2,3H3/t24-/m0/s1
InChIKeyFFFPXCJTFSYGMR-DEOSSOPVSA-N
MW498.62 g/mol
LogP7.04
Rot. Bonds15

About [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate

[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate (PubChem CID 11364022) has the molecular formula C32H34O5 and a molecular weight of 498.62 g/mol. Its IUPAC name is [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate
PubChem CID11364022
Molecular FormulaC32H34O5
Molecular Weight498.62 g/mol
Exact Mass498.24
IUPAC Name[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate
SMILESC=CCCC[C@H](C)OC(=O)c1c(CC(=O)C=C)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C32H34O5/c1-4-6-9-14-24(3)37-32(34)31-27(19-28(33)5-2)20-29(35-22-25-15-10-7-11-16-25)21-30(31)36-23-26-17-12-8-13-18-26/h4-5,7-8,10-13,15-18,20-21,24H,1-2,6,9,14,19,22-23H2,3H3/t24-/m0/s1
InChIKeyFFFPXCJTFSYGMR-DEOSSOPVSA-N
XLogP7.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate with MolForge

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Related Compounds

hept-6-en-2-yl phenyl carbonate
CID 139630372
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
CID 141320097
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
[(2R)-octan-2-yl] 4-phenylmethoxybenzoate
CID 139762634
2-(10-hydroxy-6-oxoundecyl)-4,6-bis(phenylmethoxy)benzoic acid
CID 150939552
ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311
[(2R,5R)-5-phenylmethoxyoct-7-en-2-yl] 2-hydroxy-4-phenylmethoxy-5-prop-2-enylbenzoate
CID 132527063
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
[(2R)-pent-4-en-2-yl] 2-[(3Z,6S)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoocta-3,7-dienyl]-4,6-bis(ethoxymethoxy)benzoate
CID 177418532
benzyl 2-methylhex-5-enoate
CID 14713099
2-[(4Z,5Z)-4-ethylideneocta-5,7-dienoxy]-6-methyl-4-phenylmethoxybenzoic acid
CID 142024815
butan-2-yl 2-phenylmethoxybenzoate
CID 82186245

Frequently Asked Questions

What is the IUPAC name of [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate?
The IUPAC name of [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate (CID 11364022) is [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate.
What is the SMILES notation for [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate?
The canonical SMILES for [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate is C=CCCC[C@H](C)OC(=O)c1c(CC(=O)C=C)cc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate?
The InChIKey is FFFPXCJTFSYGMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H34O5/c1-4-6-9-14-24(3)37-32(34)31-27(19-28(33)5-2)20-29(35-22-25-15-10-7-11-16-25)21-30(31)36-23-26-17-12-8-13-18-26/h4-5,7-8,10-13,15-18,20-21,24H,1-2,6,9,14,19,22-23H2,3H3/t24-/m0/s1.
What are the key properties of [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate?
[(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate has a molecular weight of 498.62 g/mol, XLogP of 7.04, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-hept-6-en-2-yl] 2-(2-oxobut-3-enyl)-4,6-bis(phenylmethoxy)benzoate is sourced from PubChem (CID 11364022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).