[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate

C28H47NO8 — CID 167061883

IUPAC[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESCCC1CCC(C)C(O)(C(=O)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C)CC2CCC(O)C(O)C2)O1
InChIInChI=1S/C28H47NO8/c1-6-20-11-9-18(5)28(35,37-20)25(32)26(33)29-13-7-8-21(29)27(34)36-24(16(2)3)17(4)14-19-10-12-22(30)23(31)15-19/h16-24,30-31,35H,6-15H2,1-5H3
InChIKeyZNWHJPNWQILERD-UHFFFAOYSA-N
MW525.68 g/mol
LogP2.58
Rot. Bonds9

About [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate

[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate (PubChem CID 167061883) has the molecular formula C28H47NO8 and a molecular weight of 525.68 g/mol. Its IUPAC name is [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
PubChem CID167061883
Molecular FormulaC28H47NO8
Molecular Weight525.68 g/mol
Exact Mass525.33
IUPAC Name[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate
SMILESCCC1CCC(C)C(O)(C(=O)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C)CC2CCC(O)C(O)C2)O1
InChIInChI=1S/C28H47NO8/c1-6-20-11-9-18(5)28(35,37-20)25(32)26(33)29-13-7-8-21(29)27(34)36-24(16(2)3)17(4)14-19-10-12-22(30)23(31)15-19/h16-24,30-31,35H,6-15H2,1-5H3
InChIKeyZNWHJPNWQILERD-UHFFFAOYSA-N
XLogP2.58
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.68
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[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
[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
[(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
[(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
[(3S,4R)-4-benzyl-2-methylhexan-3-yl] (2S)-1-[2-[(2S,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]acetyl]piperidine-2-carboxylate;[(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;[(2R,3S)-1-[(1S,3R,4R)-3-hydroxy-4-methylcyclohexyl]-2,4-dimethylpentan-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate;[(E,3S,6S)-2,4,6,7-tetramethyloct-4-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 158698803
[(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
[(2R,6R,7E,9S,12R,14S,15E)-9-hydroxy-1-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-2,6,8,10,12,14-hexamethyl-5,11,17-trioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-6-[(E,2S)-2,3-dimethyl-5-oxopent-3-enyl]-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 91525519
[4-[4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-sulfanyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145118429
[(2R,3S,6R,7E,9R,10R,12R,14S,15E)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxoheptadeca-7,15-dien-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-[(E)-3-methylpent-3-enyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 134204212
[(3S,4R)-1-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]-5-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(2R,3R,6S)-2-hydroxy-3-methyl-6-(2-oxoethyl)oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 131991709
[(E,2R,3S,6R,9R,10R,12R)-9-hydroxy-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-10-methoxy-2,6,8,12,14-pentamethyl-5,11-dioxopentadec-7-en-3-yl] (2S)-1-[2-[(2R,3R)-2-hydroxy-6-[(2S,3E,5E)-2-methoxy-3-methylocta-3,5,7-trienyl]-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 155076648
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

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of [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) is [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate is CCC1CCC(C)C(O)(C(=O)C(=O)N2CCCC2C(=O)OC(C(C)C)C(C)CC2CCC(O)C(O)C2)O1.
What is the InChIKey of [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZNWHJPNWQILERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47NO8/c1-6-20-11-9-18(5)28(35,37-20)25(32)26(33)29-13-7-8-21(29)27(34)36-24(16(2)3)17(4)14-19-10-12-22(30)23(31)15-19/h16-24,30-31,35H,6-15H2,1-5H3.
What are the key properties of [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate?
[1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate has a molecular weight of 525.68 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxycyclohexyl)-2,4-dimethylpentan-3-yl] 1-[2-(6-ethyl-2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 167061883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).