cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C57H99NO16 — CID 142054694

IUPACcyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCC(CO)(CO)C(=O)OC1CCCCC1.CC/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)/C=C(O)/C(C)=C/CC(C)=O.CCCOC(=O)C1CCCCN1C(=O)C(=O)C1(O)OCCCC1C.COC.COC.COC
InChIInChI=1S/C23H34O3.C17H27NO6.C11H20O4.3C2H6O/c1-7-17(2)11-9-8-10-12-18(3)15-20(5)23(26)16-22(25)19(4)13-14-21(6)24;1-3-10-23-16(21)13-8-4-5-9-18(13)15(20)14(19)17(22)12(2)7-6-11-24-17;1-11(7-12,8-13)10(14)15-9-5-3-2-4-6-9;3*1-3-2/h8-13,16,18,20,25H,7,14-15H2,1-6H3;12-13,22H,3-11H2,1-2H3;9,12-13H,2-8H2,1H3;3*1-2H3/b9-8+,12-10+,17-11+,19-13+,22-16-;;;;;
InChIKeyFJWKXDOORIDQPC-DFIROKMVSA-N
MW1054.41 g/mol
LogP8.72
Rot. Bonds20

About cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 142054694) has the molecular formula C57H99NO16 and a molecular weight of 1054.41 g/mol. Its IUPAC name is cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namecyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID142054694
Molecular FormulaC57H99NO16
Molecular Weight1054.41 g/mol
Exact Mass1053.70
IUPAC Namecyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCC(CO)(CO)C(=O)OC1CCCCC1.CC/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)/C=C(O)/C(C)=C/CC(C)=O.CCCOC(=O)C1CCCCN1C(=O)C(=O)C1(O)OCCCC1C.COC.COC.COC
InChIInChI=1S/C23H34O3.C17H27NO6.C11H20O4.3C2H6O/c1-7-17(2)11-9-8-10-12-18(3)15-20(5)23(26)16-22(25)19(4)13-14-21(6)24;1-3-10-23-16(21)13-8-4-5-9-18(13)15(20)14(19)17(22)12(2)7-6-11-24-17;1-11(7-12,8-13)10(14)15-9-5-3-2-4-6-9;3*1-3-2/h8-13,16,18,20,25H,7,14-15H2,1-6H3;12-13,22H,3-11H2,1-2H3;9,12-13H,2-8H2,1H3;3*1-2H3/b9-8+,12-10+,17-11+,19-13+,22-16-;;;;;
InChIKeyFJWKXDOORIDQPC-DFIROKMVSA-N
XLogP8.72
TPSA241.96 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.41
LogP ≤ 58.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-[(2R,3R)-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143725740
2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 143457765
(5-hydroxy-2-methyloctyl) 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 143131352
(7E,10R,15E,17E,19E)-9-hydroxy-10-methoxy-1-(3-methoxycyclohexyl)-2,8,12,20-tetramethyldocosa-7,15,17,19-tetraene-5,11-dione;1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 143004313
(2S)-1-[2-[(2R,3R,6S)-6-[(2S,3E,5E,7E,9S,11R,13R,15E,17R,21S)-2,13-dimethoxy-22-[(3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 138502447
propyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
CID 86586326
[(E)-9,13-dihydroxy-1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12-tetramethyl-5,11-dioxotridec-7-en-3-yl] 1-[2-[2-hydroxy-6-[(3E,5E,7E)-2-methoxy-3,9-dimethylundeca-3,5,7-trienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143210525
(2S)-1-[2-[(2R,3R,6S)-2-hydroxy-6-[(3E,5E,7E,9S,11R,13R,14R,15E,17R,21S)-14-hydroxy-13-methoxy-22-[(1S,3S)-3-methoxycyclohexyl]-3,9,11,15,17,21-hexamethyl-12,18-dioxodocosa-3,5,7,15-tetraenyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid;methanol
CID 167459433
(2S,6R,7E,9S,12R,14S,15E,17E,19E)-9-hydroxy-22-[(2S,5R,6R)-6-hydroxy-5-methyl-6-[2-oxo-2-[(2S)-2-prop-2-enoylpiperidin-1-yl]acetyl]oxan-2-yl]-1-[(1S,3S)-3-methoxycyclohexyl]-2,6,8,12,14,20-hexamethyldocosa-7,15,17,19-tetraene-5,11-dione
CID 142968577
[(2R)-1-[(3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2,6,8-trimethyl-5,9-dioxonona-3,6-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(2S,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 91290936
1-[2-[2-hydroxy-3-[(6E,8E,10E,12S,16R,18E,20R,24S)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-16-methoxy-6,12,14,18,20,24-hexamethyl-15,21-dioxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-oxoacetyl]piperidine-2-carboxylic acid
CID 142271187
cyclohexyl 2-(hydroxymethyl)-2-methyl-3-propan-2-yloxypropanoate;ethane;2-methylpropyl formate;(10E,12E,14E,22E)-3,3,21-trihydroxy-4,10,18,22-tetramethyl-1-(2-methylpiperidin-1-yl)hexacosa-10,12,14,22-tetraene-1,2,19,25-tetrone
CID 145213355

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 142054694) is cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CC(CO)(CO)C(=O)OC1CCCCC1.CC/C(C)=C/C=C/C=C/C(C)CC(C)C(=O)/C=C(O)/C(C)=C/CC(C)=O.CCCOC(=O)C1CCCCN1C(=O)C(=O)C1(O)OCCCC1C.COC.COC.COC.
What is the InChIKey of cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is FJWKXDOORIDQPC-DFIROKMVSA-N. The full InChI is InChI=1S/C23H34O3.C17H27NO6.C11H20O4.3C2H6O/c1-7-17(2)11-9-8-10-12-18(3)15-20(5)23(26)16-22(25)19(4)13-14-21(6)24;1-3-10-23-16(21)13-8-4-5-9-18(13)15(20)14(19)17(22)12(2)7-6-11-24-17;1-11(7-12,8-13)10(14)15-9-5-3-2-4-6-9;3*1-3-2/h8-13,16,18,20,25H,7,14-15H2,1-6H3;12-13,22H,3-11H2,1-2H3;9,12-13H,2-8H2,1H3;3*1-2H3/b9-8+,12-10+,17-11+,19-13+,22-16-;;;;;.
What are the key properties of cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 1054.41 g/mol, XLogP of 8.72, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate;(4E,6Z,12E,14E,16E)-6-hydroxy-5,9,11,17-tetramethylnonadeca-4,6,12,14,16-pentaene-2,8-dione;methoxymethane;propyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 142054694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).