(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one

C26H32O6 — CID 10863104

IUPAC(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@@H](/C=C/C(C)C)OCOCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H32O6/c1-19(2)14-15-22(31-18-29-16-20-10-6-4-7-11-20)23-24(25(28-3)26(27)32-23)30-17-21-12-8-5-9-13-21/h4-15,19,22-25H,16-18H2,1-3H3/b15-14+/t22-,23+,24-,25-/m1/s1
InChIKeyYYYBNUQGXXLRJF-FRCQDXQXSA-N
MW440.54 g/mol
LogP4.28
Rot. Bonds12

About (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one

(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one (PubChem CID 10863104) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one.

Molecular Properties

Compound Name(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one
PubChem CID10863104
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Name(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one
SMILESCO[C@H]1C(=O)O[C@@H]([C@@H](/C=C/C(C)C)OCOCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C26H32O6/c1-19(2)14-15-22(31-18-29-16-20-10-6-4-7-11-20)23-24(25(28-3)26(27)32-23)30-17-21-12-8-5-9-13-21/h4-15,19,22-25H,16-18H2,1-3H3/b15-14+/t22-,23+,24-,25-/m1/s1
InChIKeyYYYBNUQGXXLRJF-FRCQDXQXSA-N
XLogP4.28
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (2S)-2-hydroxy-2-[(2R,3S,4R)-5-oxo-3,4-bis(phenylmethoxy)oxolan-2-yl]acetate
CID 102573561
(3R,4S,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-one
CID 130757032
(3R,4R,5S)-4-hydroxy-5-[(1R)-1-hydroxyethyl]-3-phenylmethoxyoxolan-2-one
CID 139605652
3,4,5-tris(phenylmethoxy)oxolan-2-one
CID 85325840
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534
(5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-one
CID 134832144
[(3R,4R,5R)-5-[(1R)-1-azido-2-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] methanesulfonate
CID 71486342
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
[(3R,4R,5R)-5-[(1R)-2-hydroxy-1-phenylmethoxyethyl]-2-oxo-4-phenylmethoxyoxolan-3-yl] trifluoromethanesulfonate
CID 100914933
(2R)-2-[(E,1R)-1-(phenylmethoxymethoxy)hexadec-2-enyl]oxirane
CID 11269662
(3R,5S)-5-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3-(2-methylpropyl)oxolan-2-one
CID 66645562
[(2R,3R,4S,5R)-6-oxo-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 155351672

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one?
The IUPAC name of (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one (CID 10863104) is (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one.
What is the SMILES notation for (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one?
The canonical SMILES for (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one is CO[C@H]1C(=O)O[C@@H]([C@@H](/C=C/C(C)C)OCOCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one?
The InChIKey is YYYBNUQGXXLRJF-FRCQDXQXSA-N. The full InChI is InChI=1S/C26H32O6/c1-19(2)14-15-22(31-18-29-16-20-10-6-4-7-11-20)23-24(25(28-3)26(27)32-23)30-17-21-12-8-5-9-13-21/h4-15,19,22-25H,16-18H2,1-3H3/b15-14+/t22-,23+,24-,25-/m1/s1.
What are the key properties of (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one?
(3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one has a molecular weight of 440.54 g/mol, XLogP of 4.28, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-3-methoxy-5-[(E,1R)-4-methyl-1-(phenylmethoxymethoxy)pent-2-enyl]-4-phenylmethoxyoxolan-2-one is sourced from PubChem (CID 10863104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).