[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C31H30O7 — CID 162669005

IUPAC[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@@H](OCc2ccccc2)[C@H]2OC(=O)C=C[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C31H30O7/c1-34-26-15-12-23(13-16-26)14-18-29(32)37-22-28(36-21-25-10-6-3-7-11-25)31-27(17-19-30(33)38-31)35-20-24-8-4-2-5-9-24/h2-19,27-28,31H,20-22H2,1H3/b18-14+/t27-,28-,31+/m1/s1
InChIKeyFPYWULURNZXXQG-SDTSSSLCSA-N
MW514.57 g/mol
LogP4.90
Rot. Bonds12

About [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 162669005) has the molecular formula C31H30O7 and a molecular weight of 514.57 g/mol. Its IUPAC name is [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID162669005
Molecular FormulaC31H30O7
Molecular Weight514.57 g/mol
Exact Mass514.20
IUPAC Name[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC[C@@H](OCc2ccccc2)[C@H]2OC(=O)C=C[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C31H30O7/c1-34-26-15-12-23(13-16-26)14-18-29(32)37-22-28(36-21-25-10-6-3-7-11-25)31-27(17-19-30(33)38-31)35-20-24-8-4-2-5-9-24/h2-19,27-28,31H,20-22H2,1H3/b18-14+/t27-,28-,31+/m1/s1
InChIKeyFPYWULURNZXXQG-SDTSSSLCSA-N
XLogP4.90
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.57
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 162669005) is [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC[C@@H](OCc2ccccc2)[C@H]2OC(=O)C=C[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is FPYWULURNZXXQG-SDTSSSLCSA-N. The full InChI is InChI=1S/C31H30O7/c1-34-26-15-12-23(13-16-26)14-18-29(32)37-22-28(36-21-25-10-6-3-7-11-25)31-27(17-19-30(33)38-31)35-20-24-8-4-2-5-9-24/h2-19,27-28,31H,20-22H2,1H3/b18-14+/t27-,28-,31+/m1/s1.
What are the key properties of [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 514.57 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,3R)-6-oxo-3-phenylmethoxy-2,3-dihydropyran-2-yl]-2-phenylmethoxyethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162669005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).