ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate

C25H32O5 — CID 11080139

IUPACethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(c2ccccc2)O[C@@H]([C@@H](C)COCc2ccccc2)[C@H]1C
InChIInChI=1S/C25H32O5/c1-4-28-23(26)15-22-19(3)24(30-25(29-22)21-13-9-6-10-14-21)18(2)16-27-17-20-11-7-5-8-12-20/h5-14,18-19,22,24-25H,4,15-17H2,1-3H3/t18-,19-,22+,24-,25?/m0/s1
InChIKeyWIPRDOWGOFXHDL-RIWRMLCOSA-N
MW412.53 g/mol
LogP4.91
Rot. Bonds9

About ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate

ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate (PubChem CID 11080139) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
PubChem CID11080139
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Nameethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(c2ccccc2)O[C@@H]([C@@H](C)COCc2ccccc2)[C@H]1C
InChIInChI=1S/C25H32O5/c1-4-28-23(26)15-22-19(3)24(30-25(29-22)21-13-9-6-10-14-21)18(2)16-27-17-20-11-7-5-8-12-20/h5-14,18-19,22,24-25H,4,15-17H2,1-3H3/t18-,19-,22+,24-,25?/m0/s1
InChIKeyWIPRDOWGOFXHDL-RIWRMLCOSA-N
XLogP4.91
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2R,4R,5S,6S)-5-methyl-2-phenyl-6-propan-2-yl-1,3-dioxan-4-yl]propan-2-one
CID 10446163
ethyl (Z)-4-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]but-2-enoate
CID 11015412
(3R,4R)-3-methyl-4-[(2R)-1-phenylmethoxypropan-2-yl]oxetan-2-one
CID 10537649
ethyl 2-[(1R,2R)-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]cyclopentyl]acetate
CID 134303215
(2S,3R)-3,5-dimethyl-2-[(2R)-1-phenylmethoxypropan-2-yl]-3,6-dihydro-2H-pyran-6-ol
CID 11807969
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
ethyl (3R,5R)-3,5-dihydroxy-6-phenylmethoxyhexanoate
CID 102254897
(2S,3S)-3-methyl-4-phenylmethoxy-1-[(2R,3S)-3-[(2S)-1-phenylmethoxypropan-2-yl]oxiran-2-yl]butan-2-ol
CID 11111788
ethyl 3-[[(2R)-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 175699812
2-[(4S,6S)-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]ethanol
CID 102517536
(3R,5S,6S)-3,5-dimethyl-6-[(2S)-1-phenylmethoxypropan-2-yl]oxan-2-one
CID 10989510
trans-(2S,5R)-5-methyl-2-[(2R)-1-phenylmethoxypropan-2-yl]cyclohexan-1-one
CID 10539288

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate (CID 11080139) is ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@H]1OC(c2ccccc2)O[C@@H]([C@@H](C)COCc2ccccc2)[C@H]1C.
What is the InChIKey of ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate?
The InChIKey is WIPRDOWGOFXHDL-RIWRMLCOSA-N. The full InChI is InChI=1S/C25H32O5/c1-4-28-23(26)15-22-19(3)24(30-25(29-22)21-13-9-6-10-14-21)18(2)16-27-17-20-11-7-5-8-12-20/h5-14,18-19,22,24-25H,4,15-17H2,1-3H3/t18-,19-,22+,24-,25?/m0/s1.
What are the key properties of ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate?
ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate has a molecular weight of 412.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R,5S,6S)-5-methyl-2-phenyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11080139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).