dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate

C24H22O8 — CID 10343064

IUPACdimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
SMILESCOC(=O)[C@H](OC(=O)/C=C/c1ccccc1)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C24H22O8/c1-29-23(27)21(31-19(25)15-13-17-9-5-3-6-10-17)22(24(28)30-2)32-20(26)16-14-18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/b15-13+,16-14+/t21-,22-/m1/s1
InChIKeyJZTNONPQMDYWTO-UDVIYJLQSA-N
MW438.43 g/mol
LogP2.58
Rot. Bonds9

About dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate

dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate (PubChem CID 10343064) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
PubChem CID10343064
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Namedimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
SMILESCOC(=O)[C@H](OC(=O)/C=C/c1ccccc1)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)OC
InChIInChI=1S/C24H22O8/c1-29-23(27)21(31-19(25)15-13-17-9-5-3-6-10-17)22(24(28)30-2)32-20(26)16-14-18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/b15-13+,16-14+/t21-,22-/m1/s1
InChIKeyJZTNONPQMDYWTO-UDVIYJLQSA-N
XLogP2.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diaminomethyl 3-phenylprop-2-enoate
CID 59346009
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 2-amino-3-(3-phenylprop-2-enoyloxy)propanoate
CID 54051865
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
methyl 2-[1-[(E)-3-phenylprop-2-enoyl]oxyethyl]pent-4-enoate
CID 69305030
methyl (E)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 11107258
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate?
The IUPAC name of dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate (CID 10343064) is dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate?
The canonical SMILES for dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate is COC(=O)[C@H](OC(=O)/C=C/c1ccccc1)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate?
The InChIKey is JZTNONPQMDYWTO-UDVIYJLQSA-N. The full InChI is InChI=1S/C24H22O8/c1-29-23(27)21(31-19(25)15-13-17-9-5-3-6-10-17)22(24(28)30-2)32-20(26)16-14-18-11-7-4-8-12-18/h3-16,21-22H,1-2H3/b15-13+,16-14+/t21-,22-/m1/s1.
What are the key properties of dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate?
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate has a molecular weight of 438.43 g/mol, XLogP of 2.58, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate is sourced from PubChem (CID 10343064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).