(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone

C28H37NO5 — CID 11027029

IUPAC(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone
SMILESC[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C(=O)N2CCCCC2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H37NO5/c1-21-24(31-19-22-13-7-4-8-14-22)25(34-28(2,3)33-21)26(27(30)29-17-11-6-12-18-29)32-20-23-15-9-5-10-16-23/h4-5,7-10,13-16,21,24-26H,6,11-12,17-20H2,1-3H3/t21-,24+,25-,26-/m0/s1
InChIKeyLRGCGAPITVJIBB-QUKDMSEQSA-N
MW467.61 g/mol
LogP4.71
Rot. Bonds8

About (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone

(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone (PubChem CID 11027029) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone
PubChem CID11027029
Molecular FormulaC28H37NO5
Molecular Weight467.61 g/mol
Exact Mass467.27
IUPAC Name(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone
SMILESC[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C(=O)N2CCCCC2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H37NO5/c1-21-24(31-19-22-13-7-4-8-14-22)25(34-28(2,3)33-21)26(27(30)29-17-11-6-12-18-29)32-20-23-15-9-5-10-16-23/h4-5,7-10,13-16,21,24-26H,6,11-12,17-20H2,1-3H3/t21-,24+,25-,26-/m0/s1
InChIKeyLRGCGAPITVJIBB-QUKDMSEQSA-N
XLogP4.71
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-2,2-dimethyl-5-[(1R)-2-morpholin-4-yl-2-oxo-1-phenylmethoxyethyl]-1,3-dioxolane-4-carbaldehyde
CID 66559965
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
ethyl (3R)-3-[(4S,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-hydroxypropanoate
CID 11720766
(1S)-1-[(4R,5R)-5-[(1S)-1,2-dihydroxy-2-phenylmethoxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyethane-1,2-diol
CID 54327458
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
ethyl (3S)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-piperidin-1-ylpropanoate
CID 10895341
methyl (5R,6R,7S)-5,7-dimethyl-6-phenylmethoxy-4-oxaspiro[2.4]heptane-2-carboxylate
CID 167710925
(2R,3S,4S)-2,3,4-tris(phenylmethoxy)-1-piperidin-1-ylheptane-1,5-dione
CID 170080971
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
(3R)-3-[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,3-dihydroxy-1-trimethylsilylpropan-1-one
CID 101084288
1-(3-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43428067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone?
The IUPAC name of (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone (CID 11027029) is (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone.
What is the SMILES notation for (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone?
The canonical SMILES for (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone is C[C@@H]1OC(C)(C)O[C@H]([C@H](OCc2ccccc2)C(=O)N2CCCCC2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone?
The InChIKey is LRGCGAPITVJIBB-QUKDMSEQSA-N. The full InChI is InChI=1S/C28H37NO5/c1-21-24(31-19-22-13-7-4-8-14-22)25(34-28(2,3)33-21)26(27(30)29-17-11-6-12-18-29)32-20-23-15-9-5-10-16-23/h4-5,7-10,13-16,21,24-26H,6,11-12,17-20H2,1-3H3/t21-,24+,25-,26-/m0/s1.
What are the key properties of (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone?
(2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone has a molecular weight of 467.61 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenylmethoxy-1-piperidin-1-yl-2-[(4S,5R,6S)-2,2,6-trimethyl-5-phenylmethoxy-1,3-dioxan-4-yl]ethanone is sourced from PubChem (CID 11027029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).