[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate

C31H35FO12 — CID 145233829

IUPAC[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate
SMILESCOc1cc(/C=C/c2ccc(F)cc2)c(O[C@@H]2O[C@H]([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)c1
InChIInChI=1S/C31H35FO12/c1-16(39-17(2)33)26-28(40-18(3)34)29(41-19(4)35)30(42-20(5)36)31(43-26)44-27-22(14-24(37-6)15-25(27)38-7)11-8-21-9-12-23(32)13-10-21/h8-16,26,28-31H,1-7H3/b11-8+/t16-,26-,28-,29+,30-,31+/m1/s1
InChIKeyWMPJIYKZCSAQQH-JTSMDUMJSA-N
MW618.61 g/mol
LogP3.86
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate (PubChem CID 145233829) has the molecular formula C31H35FO12 and a molecular weight of 618.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate
PubChem CID145233829
Molecular FormulaC31H35FO12
Molecular Weight618.61 g/mol
Exact Mass618.21
IUPAC Name[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate
SMILESCOc1cc(/C=C/c2ccc(F)cc2)c(O[C@@H]2O[C@H]([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)c1
InChIInChI=1S/C31H35FO12/c1-16(39-17(2)33)26-28(40-18(3)34)29(41-19(4)35)30(42-20(5)36)31(43-26)44-27-22(14-24(37-6)15-25(27)38-7)11-8-21-9-12-23(32)13-10-21/h8-16,26,28-31H,1-7H3/b11-8+/t16-,26-,28-,29+,30-,31+/m1/s1
InChIKeyWMPJIYKZCSAQQH-JTSMDUMJSA-N
XLogP3.86
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate with MolForge

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Related Compounds

[(3S,4R,5R,6S)-2,3,5-triacetyloxy-6-[(1S)-1-acetyloxyethyl]oxan-4-yl] acetate
CID 173075340
[3,5-diacetyloxy-2-(1-acetyloxyethyl)-6-(4-bromo-2-chlorophenoxy)oxan-4-yl] acetate
CID 123668070
[4-acetyloxy-2-(1-acetyloxyethyl)-5-methoxyoxolan-3-yl] acetate
CID 575602
(3R,4S,5S,6R)-2-[2-[(E)-2-(3-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126503465
4-[(E)-2-[2-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dimethoxyphenyl]ethenyl]benzonitrile
CID 126545234
[(2R,3S,4R,5S)-4-acetyloxy-5-(2-acetyloxy-4-formylphenoxy)-2-[(1R)-1-benzoyloxyethyl]oxolan-3-yl] benzoate
CID 11006342
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-methoxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(1R)-1-acetyloxyethyl]oxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 10652004
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)-2-methyloxan-3-yl] acetate
CID 139338634
ethane;[3,4,5-triacetyloxy-6-[2-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-3-yl]oxyoxan-2-yl]methyl acetate
CID 142849681
[(E)-3-[3,5-dimethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]prop-2-enyl] acetate
CID 14130917
3-[2-(4-fluorophenyl)ethenyl]-4-methoxybenzamide
CID 67002282
1-[2-[2-(4-fluorophenyl)ethenyl]-5-methoxyphenyl]propan-2-one
CID 67935753

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate (CID 145233829) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate is COc1cc(/C=C/c2ccc(F)cc2)c(O[C@@H]2O[C@H]([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(OC)c1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate?
The InChIKey is WMPJIYKZCSAQQH-JTSMDUMJSA-N. The full InChI is InChI=1S/C31H35FO12/c1-16(39-17(2)33)26-28(40-18(3)34)29(41-19(4)35)30(42-20(5)36)31(43-26)44-27-22(14-24(37-6)15-25(27)38-7)11-8-21-9-12-23(32)13-10-21/h8-16,26,28-31H,1-7H3/b11-8+/t16-,26-,28-,29+,30-,31+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate?
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate has a molecular weight of 618.61 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-2-[(1R)-1-acetyloxyethyl]-6-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4,6-dimethoxyphenoxy]oxan-4-yl] acetate is sourced from PubChem (CID 145233829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).