ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate

C26H32O5 — CID 11015412

IUPACethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C\C[C@H]1C[C@@H]([C@@H](C)COCc2ccccc2)OC(c2ccccc2)O1
InChIInChI=1S/C26H32O5/c1-3-29-25(27)16-10-15-23-17-24(31-26(30-23)22-13-8-5-9-14-22)20(2)18-28-19-21-11-6-4-7-12-21/h4-14,16,20,23-24,26H,3,15,17-19H2,1-2H3/b16-10-/t20-,23-,24-,26?/m0/s1
InChIKeyXCKUGMBKTUJCLM-LGURDXLBSA-N
MW424.54 g/mol
LogP5.22
Rot. Bonds10

About ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate

ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate (PubChem CID 11015412) has the molecular formula C26H32O5 and a molecular weight of 424.54 g/mol. Its IUPAC name is ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
PubChem CID11015412
Molecular FormulaC26H32O5
Molecular Weight424.54 g/mol
Exact Mass424.22
IUPAC Nameethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C\C[C@H]1C[C@@H]([C@@H](C)COCc2ccccc2)OC(c2ccccc2)O1
InChIInChI=1S/C26H32O5/c1-3-29-25(27)16-10-15-23-17-24(31-26(30-23)22-13-8-5-9-14-22)20(2)18-28-19-21-11-6-4-7-12-21/h4-14,16,20,23-24,26H,3,15,17-19H2,1-2H3/b16-10-/t20-,23-,24-,26?/m0/s1
InChIKeyXCKUGMBKTUJCLM-LGURDXLBSA-N
XLogP5.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
ethyl (Z,4R)-4-methyl-5-phenylmethoxypent-2-enoate
CID 11253675
ethyl (E)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711234
ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711456
ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
CID 11080139
ethyl (E,4R,5R,6S)-5-hydroxy-4,6-dimethyl-7-phenylmethoxyhept-2-enoate
CID 10614616
4-O-benzyl 1-O,1-O-diethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164677570
ethyl (E)-4-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]but-2-enoate
CID 171060040
ethyl (2E,6Z)-8-phenylmethoxyocta-2,6-dienoate
CID 10084732
ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate
CID 72711005
ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate
CID 72711236
ethyl (E)-5-hydroxy-7-phenylmethoxyhept-2-enoate
CID 11140421

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate?
The IUPAC name of ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate (CID 11015412) is ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate is CCOC(=O)/C=C\C[C@H]1C[C@@H]([C@@H](C)COCc2ccccc2)OC(c2ccccc2)O1.
What is the InChIKey of ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate?
The InChIKey is XCKUGMBKTUJCLM-LGURDXLBSA-N. The full InChI is InChI=1S/C26H32O5/c1-3-29-25(27)16-10-15-23-17-24(31-26(30-23)22-13-8-5-9-14-22)20(2)18-28-19-21-11-6-4-7-12-21/h4-14,16,20,23-24,26H,3,15,17-19H2,1-2H3/b16-10-/t20-,23-,24-,26?/m0/s1.
What are the key properties of ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate?
ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate has a molecular weight of 424.54 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate is sourced from PubChem (CID 11015412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).