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

C26H32O6 — CID 11385147

IUPACethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H](C[C@@H]2C[C@H](C)O[C@H](c3ccccc3)O2)O[C@H](c2ccccc2)O1
InChIInChI=1S/C26H32O6/c1-3-28-24(27)17-23-16-22(31-26(32-23)20-12-8-5-9-13-20)15-21-14-18(2)29-25(30-21)19-10-6-4-7-11-19/h4-13,18,21-23,25-26H,3,14-17H2,1-2H3/t18-,21-,22-,23-,25-,26-/m0/s1
InChIKeyXULNLWOJRBFYQH-ALRJODRESA-N
MW440.54 g/mol
LogP5.10
Rot. Bonds7

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

ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 11385147) has the molecular formula C26H32O6 and a molecular weight of 440.54 g/mol. Its IUPAC name is ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID11385147
Molecular FormulaC26H32O6
Molecular Weight440.54 g/mol
Exact Mass440.22
IUPAC Nameethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@H](C[C@@H]2C[C@H](C)O[C@H](c3ccccc3)O2)O[C@H](c2ccccc2)O1
InChIInChI=1S/C26H32O6/c1-3-28-24(27)17-23-16-22(31-26(32-23)20-12-8-5-9-13-20)15-21-14-18(2)29-25(30-21)19-10-6-4-7-11-19/h4-13,18,21-23,25-26H,3,14-17H2,1-2H3/t18-,21-,22-,23-,25-,26-/m0/s1
InChIKeyXULNLWOJRBFYQH-ALRJODRESA-N
XLogP5.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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CID 46904948
2,2-dimethyl-7-phenyl-5-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 46904949
(1R,6E,13R,15S,16R,17S)-15-octoxy-16,17-bis(phenylmethoxy)-2,11,14-trioxabicyclo[11.4.0]heptadec-6-ene-3,10-dione
CID 46933696
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 10481313
(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 51360095
(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylmethoxyethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
CID 53299643
Diisopropyl 7-phenyl-6,8-dioxaspiro[3.5]nonane-2,2-dicarboxylate
CID 56724841
Methyl 3,4-di-O-benzoyl-2,6-dideoxyhexopyranoside
CID 322259
L-Idopyranuronic acid, 3-O-(phenylmethyl)-, methyl ester, triacetate
CID 10862793
bromo-[[(2R,3S,4R,5R,6R)-6-(2-ethoxy-1,1-difluoro-2-oxoethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]mercury
CID 134880847
methyl 2-[(2R,4R,6R)-2-phenyl-6-(2-phenylethyl)-2-(trifluoromethyl)-1,3-dioxan-4-yl]acetate
CID 139192800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate (CID 11385147) is ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate is CCOC(=O)C[C@@H]1C[C@H](C[C@@H]2C[C@H](C)O[C@H](c3ccccc3)O2)O[C@H](c2ccccc2)O1.
What is the InChIKey of ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is XULNLWOJRBFYQH-ALRJODRESA-N. The full InChI is InChI=1S/C26H32O6/c1-3-28-24(27)17-23-16-22(31-26(32-23)20-12-8-5-9-13-20)15-21-14-18(2)29-25(30-21)19-10-6-4-7-11-19/h4-13,18,21-23,25-26H,3,14-17H2,1-2H3/t18-,21-,22-,23-,25-,26-/m0/s1.
What are the key properties of ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 440.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4S,6S)-6-[[(2S,4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 11385147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).