methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate

C28H36O5 — CID 91042998

IUPACmethyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate
SMILESC=CCC1(C(C)C(=O)OC)OC(CC)C(OCc2ccccc2)CC1OCc1ccccc1
InChIInChI=1S/C28H36O5/c1-5-17-28(21(3)27(29)30-4)26(32-20-23-15-11-8-12-16-23)18-25(24(6-2)33-28)31-19-22-13-9-7-10-14-22/h5,7-16,21,24-26H,1,6,17-20H2,2-4H3
InChIKeyFDEHRDNRHCAUNR-UHFFFAOYSA-N
MW452.59 g/mol
LogP5.48
Rot. Bonds11

About methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate

methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate (PubChem CID 91042998) has the molecular formula C28H36O5 and a molecular weight of 452.59 g/mol. Its IUPAC name is methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate
PubChem CID91042998
Molecular FormulaC28H36O5
Molecular Weight452.59 g/mol
Exact Mass452.26
IUPAC Namemethyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate
SMILESC=CCC1(C(C)C(=O)OC)OC(CC)C(OCc2ccccc2)CC1OCc1ccccc1
InChIInChI=1S/C28H36O5/c1-5-17-28(21(3)27(29)30-4)26(32-20-23-15-11-8-12-16-23)18-25(24(6-2)33-28)31-19-22-13-9-7-10-14-22/h5,7-16,21,24-26H,1,6,17-20H2,2-4H3
InChIKeyFDEHRDNRHCAUNR-UHFFFAOYSA-N
XLogP5.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
methyl (2S)-2-(benzylamino)-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 102423413
(2R,3S,4R)-3,4-bis(phenylmethoxy)-2-prop-2-enyloxolane-2-carboxylic acid
CID 10832829
trans-dimethyl (4S,5S)-4,5-bis(phenylmethoxy)cyclohexane-1,2-dicarboxylate
CID 11004179
ethyl 2-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-2-yl]acetate
CID 101190988
(1R)-1-[(2S,3R,4R)-5-hydroxy-3,4-bis(phenylmethoxy)-2-prop-2-enyloxolan-2-yl]ethane-1,2-diol
CID 11741715
methyl (2R)-2-[(2R,3S,6S)-6-methyl-3-phenylmethoxyoxan-2-yl]propanoate
CID 25180523
[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl] acetate
CID 23656418
[(2R,3S,5R)-6-hydroxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 11111826
benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate
CID 101261594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate?
The IUPAC name of methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate (CID 91042998) is methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate.
What is the SMILES notation for methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate?
The canonical SMILES for methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate is C=CCC1(C(C)C(=O)OC)OC(CC)C(OCc2ccccc2)CC1OCc1ccccc1.
What is the InChIKey of methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate?
The InChIKey is FDEHRDNRHCAUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O5/c1-5-17-28(21(3)27(29)30-4)26(32-20-23-15-11-8-12-16-23)18-25(24(6-2)33-28)31-19-22-13-9-7-10-14-22/h5,7-16,21,24-26H,1,6,17-20H2,2-4H3.
What are the key properties of methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate?
methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate has a molecular weight of 452.59 g/mol, XLogP of 5.48, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-ethyl-3,5-bis(phenylmethoxy)-2-prop-2-enyloxan-2-yl]propanoate is sourced from PubChem (CID 91042998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).