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

C27H34O9S — CID 72711005

IUPACethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate
SMILESC=C[C@H]([C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1)[C@@H](OS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C27H34O9S/c1-5-23(25(26(28)33-6-2)36-37(4,29)30)24-16-22(34-27(35-24)20-10-8-7-9-11-20)18-32-17-19-12-14-21(31-3)15-13-19/h5,7-15,22-25,27H,1,6,16-18H2,2-4H3/t22-,23+,24+,25+,27+/m0/s1
InChIKeyAELGGVDBYZHRRK-JTCWXIJDSA-N
MW534.63 g/mol
LogP3.79
Rot. Bonds13

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

ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate (PubChem CID 72711005) has the molecular formula C27H34O9S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate
PubChem CID72711005
Molecular FormulaC27H34O9S
Molecular Weight534.63 g/mol
Exact Mass534.19
IUPAC Nameethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate
SMILESC=C[C@H]([C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1)[C@@H](OS(C)(=O)=O)C(=O)OCC
InChIInChI=1S/C27H34O9S/c1-5-23(25(26(28)33-6-2)36-37(4,29)30)24-16-22(34-27(35-24)20-10-8-7-9-11-20)18-32-17-19-12-14-21(31-3)15-13-19/h5,7-15,22-25,27H,1,6,16-18H2,2-4H3/t22-,23+,24+,25+,27+/m0/s1
InChIKeyAELGGVDBYZHRRK-JTCWXIJDSA-N
XLogP3.79
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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

[(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
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)-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 (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
CID 11015412
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
ethyl (3R)-3-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-3-[(4-methoxyphenyl)methylamino]propanoate
CID 101341512
diethyl 2-[(3R,4S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-6-oxo-3-(phenylmethoxymethyl)cyclohexen-1-yl]propanedioate
CID 11353190
(2S,4S,6R)-4-benzyl-2-(4-methoxyphenyl)-6-prop-2-enyl-1,3-dioxane
CID 102019920
(4S)-4-[(2S,3S,5S)-3-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-2-yl]-1-(triphenyl-λ5-phosphanylidene)pentan-2-one
CID 10963449
2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
ethyl (2S,3R,6S)-2,3-dihydroxy-6-(methoxymethoxy)-6-[(2S,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]hexanoate
CID 10884421

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate?
The IUPAC name of ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate (CID 72711005) is ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate.
What is the SMILES notation for ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate?
The canonical SMILES for ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate is C=C[C@H]([C@H]1C[C@@H](COCc2ccc(OC)cc2)O[C@@H](c2ccccc2)O1)[C@@H](OS(C)(=O)=O)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate?
The InChIKey is AELGGVDBYZHRRK-JTCWXIJDSA-N. The full InChI is InChI=1S/C27H34O9S/c1-5-23(25(26(28)33-6-2)36-37(4,29)30)24-16-22(34-27(35-24)20-10-8-7-9-11-20)18-32-17-19-12-14-21(31-3)15-13-19/h5,7-15,22-25,27H,1,6,16-18H2,2-4H3/t22-,23+,24+,25+,27+/m0/s1.
What are the key properties of ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate?
ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate has a molecular weight of 534.63 g/mol, XLogP of 3.79, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-[(2S,4R,6S)-6-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxan-4-yl]-2-methylsulfonyloxypent-4-enoate is sourced from PubChem (CID 72711005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).