[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate

C49H42O6 — CID 71769621

IUPAC[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate
SMILESCC1(C)O[C@@H]([C@H](OC(=O)/C(=C/c2ccccc2)c2ccccc2)c2ccccc2)[C@H]([C@H](OC(=O)/C(=C/c2ccccc2)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C49H42O6/c1-49(2)54-45(43(39-29-17-7-18-30-39)52-47(50)41(37-25-13-5-14-26-37)33-35-21-9-3-10-22-35)46(55-49)44(40-31-19-8-20-32-40)53-48(51)42(38-27-15-6-16-28-38)34-36-23-11-4-12-24-36/h3-34,43-46H,1-2H3/b41-33+,42-34+/t43-,44-,45+,46+/m1/s1
InChIKeyPKAUFKKFVBHYGO-UOPGBFFQSA-N
MW726.87 g/mol
LogP10.56
Rot. Bonds12

About [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate

[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate (PubChem CID 71769621) has the molecular formula C49H42O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate
PubChem CID71769621
Molecular FormulaC49H42O6
Molecular Weight726.87 g/mol
Exact Mass726.30
IUPAC Name[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate
SMILESCC1(C)O[C@@H]([C@H](OC(=O)/C(=C/c2ccccc2)c2ccccc2)c2ccccc2)[C@H]([C@H](OC(=O)/C(=C/c2ccccc2)c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C49H42O6/c1-49(2)54-45(43(39-29-17-7-18-30-39)52-47(50)41(37-25-13-5-14-26-37)33-35-21-9-3-10-22-35)46(55-49)44(40-31-19-8-20-32-40)53-48(51)42(38-27-15-6-16-28-38)34-36-23-11-4-12-24-36/h3-34,43-46H,1-2H3/b41-33+,42-34+/t43-,44-,45+,46+/m1/s1
InChIKeyPKAUFKKFVBHYGO-UOPGBFFQSA-N
XLogP10.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate with MolForge

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Related Compounds

4-methyl-1,2-diphenylpent-1-en-3-one
CID 54502058
6-methylheptan-2-yl 2,3-diphenylprop-2-enoate
CID 175010267
ethenyl (Z)-2,3-diphenylprop-2-enoate
CID 19093241
acetic acid;ethenyl 2,3-diphenylprop-2-enoate
CID 174744472
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2,3-diphenylprop-2-enoate
CID 20838560
2-hydroxyethyl (Z)-2,3-diphenylprop-2-enoate
CID 173477816
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843
methyl 3-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]-2-phenylprop-2-enoate
CID 168538095
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008

Frequently Asked Questions

What is the IUPAC name of [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate?
The IUPAC name of [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate (CID 71769621) is [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate.
What is the SMILES notation for [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate?
The canonical SMILES for [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate is CC1(C)O[C@@H]([C@H](OC(=O)/C(=C/c2ccccc2)c2ccccc2)c2ccccc2)[C@H]([C@H](OC(=O)/C(=C/c2ccccc2)c2ccccc2)c2ccccc2)O1.
What is the InChIKey of [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate?
The InChIKey is PKAUFKKFVBHYGO-UOPGBFFQSA-N. The full InChI is InChI=1S/C49H42O6/c1-49(2)54-45(43(39-29-17-7-18-30-39)52-47(50)41(37-25-13-5-14-26-37)33-35-21-9-3-10-22-35)46(55-49)44(40-31-19-8-20-32-40)53-48(51)42(38-27-15-6-16-28-38)34-36-23-11-4-12-24-36/h3-34,43-46H,1-2H3/b41-33+,42-34+/t43-,44-,45+,46+/m1/s1.
What are the key properties of [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate?
[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate has a molecular weight of 726.87 g/mol, XLogP of 10.56, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate is sourced from PubChem (CID 71769621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).