ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate

C28H34O5 — CID 24873899

IUPACethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C=C/[C@H](OCc1ccccc1)[C@H]1CC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C28H34O5/c1-3-31-28(29)22(2)11-10-16-26(32-20-24-14-8-5-9-15-24)27-18-17-25(33-27)21-30-19-23-12-6-4-7-13-23/h4-16,25-27H,3,17-21H2,1-2H3/b16-10+,22-11+/t25-,26+,27-/m1/s1
InChIKeyYZPLAJZNCJTRCN-MJQVCVISSA-N
MW450.58 g/mol
LogP5.40
Rot. Bonds12

About ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate

ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate (PubChem CID 24873899) has the molecular formula C28H34O5 and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate
PubChem CID24873899
Molecular FormulaC28H34O5
Molecular Weight450.58 g/mol
Exact Mass450.24
IUPAC Nameethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate
SMILESCCOC(=O)/C(C)=C/C=C/[C@H](OCc1ccccc1)[C@H]1CC[C@H](COCc2ccccc2)O1
InChIInChI=1S/C28H34O5/c1-3-31-28(29)22(2)11-10-16-26(32-20-24-14-8-5-9-15-24)27-18-17-25(33-27)21-30-19-23-12-6-4-7-13-23/h4-16,25-27H,3,17-21H2,1-2H3/b16-10+,22-11+/t25-,26+,27-/m1/s1
InChIKeyYZPLAJZNCJTRCN-MJQVCVISSA-N
XLogP5.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.40
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate (CID 24873899) is ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate is CCOC(=O)/C(C)=C/C=C/[C@H](OCc1ccccc1)[C@H]1CC[C@H](COCc2ccccc2)O1.
What is the InChIKey of ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate?
The InChIKey is YZPLAJZNCJTRCN-MJQVCVISSA-N. The full InChI is InChI=1S/C28H34O5/c1-3-31-28(29)22(2)11-10-16-26(32-20-24-14-8-5-9-15-24)27-18-17-25(33-27)21-30-19-23-12-6-4-7-13-23/h4-16,25-27H,3,17-21H2,1-2H3/b16-10+,22-11+/t25-,26+,27-/m1/s1.
What are the key properties of ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate?
ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate has a molecular weight of 450.58 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6S)-2-methyl-6-phenylmethoxy-6-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]hexa-2,4-dienoate is sourced from PubChem (CID 24873899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).