[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate

C27H33NO6 — CID 11202176

IUPAC[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
SMILESC=CC[C@H]1N[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C27H33NO6/c1-4-11-23-25(33-19(2)29)27(32-17-22-14-9-6-10-15-22)26(34-20(3)30)24(28-23)18-31-16-21-12-7-5-8-13-21/h4-10,12-15,23-28H,1,11,16-18H2,2-3H3/t23-,24-,25+,26-,27-/m1/s1
InChIKeyPAMFCOVRLCAGEJ-IURCNINISA-N
MW467.56 g/mol
LogP3.57
Rot. Bonds11

About [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate

[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate (PubChem CID 11202176) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
PubChem CID11202176
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate
SMILESC=CC[C@H]1N[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
InChIInChI=1S/C27H33NO6/c1-4-11-23-25(33-19(2)29)27(32-17-22-14-9-6-10-15-22)26(34-20(3)30)24(28-23)18-31-16-21-12-7-5-8-13-21/h4-10,12-15,23-28H,1,11,16-18H2,2-3H3/t23-,24-,25+,26-,27-/m1/s1
InChIKeyPAMFCOVRLCAGEJ-IURCNINISA-N
XLogP3.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6R)-5-acetamido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-2-enyloxan-4-yl] acetate
CID 102207326
(2S,3S,4R,5R,6S)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
CID 11215002
(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine-2-carboxamide
CID 71484738
[(2S,3S,4S,5R,6S)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 129034510
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,3R,4S,5S,6R)-6-ethenyl-3,4,5-tris(phenylmethoxy)oxan-2-yl] acetate
CID 101254952
2-[(2R,3R,4R,5R,6R)-4-acetyloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 11226405
[(2S,3R,4R,5S,6S,7R)-2-methoxy-4,5,6-tris(phenylmethoxy)-7-(phenylmethoxymethyl)oxepan-3-yl] acetate
CID 101497440
[(1R,2S,3R,4S,5R,6S)-5-acetyloxy-7,8-dimethyl-3,4-bis(phenylmethoxy)-7,8-diazabicyclo[4.2.2]dec-9-en-2-yl] acetate
CID 15527452

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate (CID 11202176) is [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate is C=CC[C@H]1N[C@H](COCc2ccccc2)[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
The InChIKey is PAMFCOVRLCAGEJ-IURCNINISA-N. The full InChI is InChI=1S/C27H33NO6/c1-4-11-23-25(33-19(2)29)27(32-17-22-14-9-6-10-15-22)26(34-20(3)30)24(28-23)18-31-16-21-12-7-5-8-13-21/h4-10,12-15,23-28H,1,11,16-18H2,2-3H3/t23-,24-,25+,26-,27-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate?
[(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate has a molecular weight of 467.56 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-acetyloxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-prop-2-enylpiperidin-3-yl] acetate is sourced from PubChem (CID 11202176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).