[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate

C30H34O8 — CID 10029720

IUPAC[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
SMILESCC1(C)OCC([C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)/C=C/c2ccccc2)C2COC(C)(C)O2)O1
InChIInChI=1S/C30H34O8/c1-29(2)33-19-23(37-29)27(35-25(31)17-15-21-11-7-5-8-12-21)28(24-20-34-30(3,4)38-24)36-26(32)18-16-22-13-9-6-10-14-22/h5-18,23-24,27-28H,19-20H2,1-4H3/b17-15+,18-16+/t23?,24?,27-,28-/m1/s1
InChIKeyKSMAIMJDVIXZQP-BSRNYRPOSA-N
MW522.59 g/mol
LogP4.54
Rot. Bonds9

About [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate

[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate (PubChem CID 10029720) has the molecular formula C30H34O8 and a molecular weight of 522.59 g/mol. Its IUPAC name is [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
PubChem CID10029720
Molecular FormulaC30H34O8
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
SMILESCC1(C)OCC([C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)/C=C/c2ccccc2)C2COC(C)(C)O2)O1
InChIInChI=1S/C30H34O8/c1-29(2)33-19-23(37-29)27(35-25(31)17-15-21-11-7-5-8-12-21)28(24-20-34-30(3,4)38-24)36-26(32)18-16-22-13-9-6-10-14-22/h5-18,23-24,27-28H,19-20H2,1-4H3/b17-15+,18-16+/t23?,24?,27-,28-/m1/s1
InChIKeyKSMAIMJDVIXZQP-BSRNYRPOSA-N
XLogP4.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-[(E)-3-phenylprop-2-enoyl]oxypropanoate
CID 24785392
[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
[(1S,2S)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-ethenylbenzoyl)oxyethyl] 4-ethenylbenzoate
CID 102439479
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
difluoromethyl 3-phenylprop-2-enoate
CID 175215356
[(1R,2R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrobenzoyl)oxyethyl] 4-nitrobenzoate
CID 98528602
ethyl (E,4S,5R,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5,6-tris(phenylmethoxy)hex-2-enoate
CID 11478530
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162887028
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
acetyl 3-phenylprop-2-enoate
CID 57206996
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate (CID 10029720) is [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate is CC1(C)OCC([C@@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(=O)/C=C/c2ccccc2)C2COC(C)(C)O2)O1.
What is the InChIKey of [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is KSMAIMJDVIXZQP-BSRNYRPOSA-N. The full InChI is InChI=1S/C30H34O8/c1-29(2)33-19-23(37-29)27(35-25(31)17-15-21-11-7-5-8-12-21)28(24-20-34-30(3,4)38-24)36-26(32)18-16-22-13-9-6-10-14-22/h5-18,23-24,27-28H,19-20H2,1-4H3/b17-15+,18-16+/t23?,24?,27-,28-/m1/s1.
What are the key properties of [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate?
[(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 522.59 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 10029720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).