ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate

C24H28O6 — CID 72711456

IUPACethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C24H28O6/c1-3-28-23(25)14-13-21-15-22(30-24(29-21)19-7-5-4-6-8-19)17-27-16-18-9-11-20(26-2)12-10-18/h4-14,21-22,24H,3,15-17H2,1-2H3/b14-13-/t21-,22-,24-/m0/s1
InChIKeyLMZRFZGMZLMEFC-RJWHCBJJSA-N
MW412.48 g/mol
LogP4.20
Rot. Bonds9

About ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate

ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 72711456) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID72711456
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Nameethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1
InChIInChI=1S/C24H28O6/c1-3-28-23(25)14-13-21-15-22(30-24(29-21)19-7-5-4-6-8-19)17-27-16-18-9-11-20(26-2)12-10-18/h4-14,21-22,24H,3,15-17H2,1-2H3/b14-13-/t21-,22-,24-/m0/s1
InChIKeyLMZRFZGMZLMEFC-RJWHCBJJSA-N
XLogP4.20
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 72711234
ethyl (3S)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-4-trimethylsilylpent-4-enoate
CID 72711236
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 (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
CID 11015412
[(3S)-1-hydroxy-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]pent-4-en-2-yl] methanesulfonate
CID 72711455
[(2S,3S)-3-[[(2R,4S,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]methyl]oxiran-2-yl]methanol
CID 101410968
ethyl (Z,4S)-4-[(4-methoxyphenyl)methoxy]pent-2-enoate
CID 53380978
ethyl (E)-3-[(2R,3R)-3-[(2R,4R,5R)-5-hydroxy-2-phenyl-1,3-dioxan-4-yl]oxiran-2-yl]prop-2-enoate
CID 11278641
ethyl (E)-3-[(2S,3R,4R)-4-hydroxy-1-(4-methoxyphenyl)-5-oxo-2,4-diphenylpyrrolidin-3-yl]prop-2-enoate
CID 102341028
(E)-4-[(2R,4R,6R)-2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-en-1-ol
CID 101410967
ethyl (E)-4-[(2R,4R,5R,6S)-2-(4-methoxyphenyl)-5-methyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]but-2-enoate
CID 11961393
ethyl (2E,4E)-9-[(4-methoxyphenyl)methoxy]nona-2,4-dienoate
CID 72700869

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate (CID 72711456) is ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate is CCOC(=O)/C=C\[C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1.
What is the InChIKey of ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is LMZRFZGMZLMEFC-RJWHCBJJSA-N. The full InChI is InChI=1S/C24H28O6/c1-3-28-23(25)14-13-21-15-22(30-24(29-21)19-7-5-4-6-8-19)17-27-16-18-9-11-20(26-2)12-10-18/h4-14,21-22,24H,3,15-17H2,1-2H3/b14-13-/t21-,22-,24-/m0/s1.
What are the key properties of ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate?
ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 412.48 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 72711456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).