methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate

C41H46O7 — CID 15953551

IUPACmethyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate
SMILESCOC(=O)c1c(/C=C/C[C@H](C[C@@H]2C[C@H](CCCOCc3ccccc3)O[C@H](c3ccccc3)O2)OCc2ccccc2)cccc1OC
InChIInChI=1S/C41H46O7/c1-43-38-25-13-22-33(39(38)40(42)44-2)21-12-23-35(46-30-32-17-8-4-9-18-32)27-37-28-36(47-41(48-37)34-19-10-5-11-20-34)24-14-26-45-29-31-15-6-3-7-16-31/h3-13,15-22,25,35-37,41H,14,23-24,26-30H2,1-2H3/b21-12+/t35-,36+,37-,41+/m1/s1
InChIKeyXWIFJKLQJKSJGX-GKLVSVHISA-N
MW650.81 g/mol
LogP8.73
Rot. Bonds17

About methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate

methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate (PubChem CID 15953551) has the molecular formula C41H46O7 and a molecular weight of 650.81 g/mol. Its IUPAC name is methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate
PubChem CID15953551
Molecular FormulaC41H46O7
Molecular Weight650.81 g/mol
Exact Mass650.32
IUPAC Namemethyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate
SMILESCOC(=O)c1c(/C=C/C[C@H](C[C@@H]2C[C@H](CCCOCc3ccccc3)O[C@H](c3ccccc3)O2)OCc2ccccc2)cccc1OC
InChIInChI=1S/C41H46O7/c1-43-38-25-13-22-33(39(38)40(42)44-2)21-12-23-35(46-30-32-17-8-4-9-18-32)27-37-28-36(47-41(48-37)34-19-10-5-11-20-34)24-14-26-45-29-31-15-6-3-7-16-31/h3-13,15-22,25,35-37,41H,14,23-24,26-30H2,1-2H3/b21-12+/t35-,36+,37-,41+/m1/s1
InChIKeyXWIFJKLQJKSJGX-GKLVSVHISA-N
XLogP8.73
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.81
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(2S,5R,6S,7R)-8-[tert-butyl(dimethyl)silyl]oxy-6-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-1-[(2S,4S,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]octan-2-yl]oxy-dimethylsilane
CID 11722008
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
CID 46735447
methyl 2-[(Z)-2-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethenyl]-6-methoxybenzoate
CID 46185586
methyl 2-methoxy-6-pentadec-1-enylbenzoate
CID 68929291
ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
CID 11015412
methyl (2R,3S)-3-methyl-2-(3-phenylmethoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CID 15984755
2-methoxy-6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169472202
[(2S,3R,4R,6S)-4-phenylmethoxy-6-(3-phenylmethoxypropyl)-2-prop-2-enyloxan-3-yl] acetate
CID 101117759
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
[(2R,4S,6R)-6-hexyl-2-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl] acetate
CID 100969927
(2R,4S,6R)-2-(4-hydroxy-3-methoxyphenyl)-6-(2-phenylmethoxyethyl)oxan-4-ol
CID 135024175

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate?
The IUPAC name of methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate (CID 15953551) is methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate?
The canonical SMILES for methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate is COC(=O)c1c(/C=C/C[C@H](C[C@@H]2C[C@H](CCCOCc3ccccc3)O[C@H](c3ccccc3)O2)OCc2ccccc2)cccc1OC.
What is the InChIKey of methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate?
The InChIKey is XWIFJKLQJKSJGX-GKLVSVHISA-N. The full InChI is InChI=1S/C41H46O7/c1-43-38-25-13-22-33(39(38)40(42)44-2)21-12-23-35(46-30-32-17-8-4-9-18-32)27-37-28-36(47-41(48-37)34-19-10-5-11-20-34)24-14-26-45-29-31-15-6-3-7-16-31/h3-13,15-22,25,35-37,41H,14,23-24,26-30H2,1-2H3/b21-12+/t35-,36+,37-,41+/m1/s1.
What are the key properties of methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate?
methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate has a molecular weight of 650.81 g/mol, XLogP of 8.73, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-[(E,4R)-4-phenylmethoxy-5-[(2S,4R,6S)-2-phenyl-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]pent-1-enyl]benzoate is sourced from PubChem (CID 15953551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).