[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate

C27H34O5 — CID 101117759

IUPAC[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@@H](CCCOCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C27H34O5/c1-3-11-25-27(31-21(2)28)26(30-20-23-14-8-5-9-15-23)18-24(32-25)16-10-17-29-19-22-12-6-4-7-13-22/h3-9,12-15,24-27H,1,10-11,16-20H2,2H3/t24-,25-,26+,27-/m0/s1
InChIKeyIZIFLEAIKNLUMO-NFGXINMFSA-N
MW438.56 g/mol
LogP5.23
Rot. Bonds12

About [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate

[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate (PubChem CID 101117759) has the molecular formula C27H34O5 and a molecular weight of 438.56 g/mol. Its IUPAC name is [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
PubChem CID101117759
Molecular FormulaC27H34O5
Molecular Weight438.56 g/mol
Exact Mass438.24
IUPAC Name[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
SMILESC=CC[C@@H]1O[C@@H](CCCOCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C27H34O5/c1-3-11-25-27(31-21(2)28)26(30-20-23-14-8-5-9-15-23)18-24(32-25)16-10-17-29-19-22-12-6-4-7-13-22/h3-9,12-15,24-27H,1,10-11,16-20H2,2H3/t24-,25-,26+,27-/m0/s1
InChIKeyIZIFLEAIKNLUMO-NFGXINMFSA-N
XLogP5.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 55.23
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'}

Analyze [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate with MolForge

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Related Compounds

(1R,3S,4S,6R,8R,10S,12R,13S)-1-methyl-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-12-prop-2-enyl-2,7,11-trioxatricyclo[8.5.0.03,8]pentadecan-13-ol
CID 11006022
[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
(2R,3R,4R,6R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enyloxane
CID 132544102
(2R,3R,4S,5R)-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 11048522
[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate
CID 100969927
[(E)-3-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-3-yl]oxyprop-2-enyl] acetate
CID 11060860
[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
CID 11202176
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
[(2S,3R,4S,6R)-2-methoxy-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 101175724
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate (CID 101117759) is [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate is C=CC[C@@H]1O[C@@H](CCCOCc2ccccc2)C[C@@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate?
The InChIKey is IZIFLEAIKNLUMO-NFGXINMFSA-N. The full InChI is InChI=1S/C27H34O5/c1-3-11-25-27(31-21(2)28)26(30-20-23-14-8-5-9-15-23)18-24(32-25)16-10-17-29-19-22-12-6-4-7-13-22/h3-9,12-15,24-27H,1,10-11,16-20H2,2H3/t24-,25-,26+,27-/m0/s1.
What are the key properties of [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate?
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate has a molecular weight of 438.56 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate is sourced from PubChem (CID 101117759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).