[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C25H38N2O8 — CID 145118443

IUPAC[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOC1C=C(/C=C/C(C)OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(N)CCC2C)CCC1O
InChIInChI=1S/C25H38N2O8/c1-15-7-12-21(26)35-25(15,32)22(29)23(30)27-13-5-4-6-18(27)24(31)34-16(2)8-9-17-10-11-19(28)20(14-17)33-3/h8-9,14-16,18-21,28,32H,4-7,10-13,26H2,1-3H3/b9-8+
InChIKeyUHEHHPFZGYEUTK-CMDGGOBGSA-N
MW494.59 g/mol
LogP0.94
Rot. Bonds7

About [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 145118443) has the molecular formula C25H38N2O8 and a molecular weight of 494.59 g/mol. Its IUPAC name is [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID145118443
Molecular FormulaC25H38N2O8
Molecular Weight494.59 g/mol
Exact Mass494.26
IUPAC Name[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCOC1C=C(/C=C/C(C)OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(N)CCC2C)CCC1O
InChIInChI=1S/C25H38N2O8/c1-15-7-12-21(26)35-25(15,32)22(29)23(30)27-13-5-4-6-18(27)24(31)34-16(2)8-9-17-10-11-19(28)20(14-17)33-3/h8-9,14-16,18-21,28,32H,4-7,10-13,26H2,1-3H3/b9-8+
InChIKeyUHEHHPFZGYEUTK-CMDGGOBGSA-N
XLogP0.94
TPSA148.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;(6-hydroxy-4-methylcyclohexa-2,4-dien-1-yl) 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118460
[(E)-1-(4-hydroxy-3-methoxycyclohexen-1-yl)-4-methylpent-1-en-3-yl] 1-(7-ethyl-2-hydroxy-4-methyl-3-oxooxepane-2-carbonyl)piperidine-2-carboxylate
CID 166735786
[1-(3-hydroxy-4-methylcyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 121479731
[(2R,3S)-1-[(1S,2S,3S,4R)-2-hydroxy-3-methoxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 121479728
3-[(3-hydroxyphenyl)methyl]pentan-2-yl 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119122
[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 163880072
[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 167061883
[(2R,3S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-methylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155264336
ethane;1-(5-hydroxy-4-methoxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)ethyl 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118434
[1-(3,4-dimethoxyphenyl)-4-methylpentan-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 166735762
[(E)-7-hydroxy-2,4,6-trimethyloct-4-en-3-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 146233455

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 145118443) is [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is COC1C=C(/C=C/C(C)OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(N)CCC2C)CCC1O.
What is the InChIKey of [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is UHEHHPFZGYEUTK-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H38N2O8/c1-15-7-12-21(26)35-25(15,32)22(29)23(30)27-13-5-4-6-18(27)24(31)34-16(2)8-9-17-10-11-19(28)20(14-17)33-3/h8-9,14-16,18-21,28,32H,4-7,10-13,26H2,1-3H3/b9-8+.
What are the key properties of [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
[(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-hydroxy-3-methoxycyclohexen-1-yl)but-3-en-2-yl] 1-[2-(6-amino-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 145118443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).