[(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

C37H61N2O7+ — CID 163149013

IUPAC[(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCC(CCC1CC[NH2+]C(N)C1)=C(CO)C[C@@]12O[C@@]1(C(=O)OC[C@H](O)CCC1CCCCC1)C(=O)C1C(CC(C)C)CCCC1C2=O
InChIInChI=1S/C37H60N2O7/c1-23(2)18-27-10-7-11-30-32(27)34(43)37(35(44)45-22-29(41)15-14-25-8-5-4-6-9-25)36(46-37,33(30)42)20-28(21-40)24(3)12-13-26-16-17-39-31(38)19-26/h23,25-27,29-32,39-41H,4-22,38H2,1-3H3/p+1/t26?,27?,29-,30?,31?,32?,36+,37-/m1/s1
InChIKeyBANUFMAICUBCRS-YSPKVPTCSA-O
MW645.90 g/mol
LogP3.73
Rot. Bonds14

About [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate

[(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (PubChem CID 163149013) has the molecular formula C37H61N2O7+ and a molecular weight of 645.90 g/mol. Its IUPAC name is [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.

Molecular Properties

Compound Name[(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
PubChem CID163149013
Molecular FormulaC37H61N2O7+
Molecular Weight645.90 g/mol
Exact Mass645.45
IUPAC Name[(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
SMILESCC(CCC1CC[NH2+]C(N)C1)=C(CO)C[C@@]12O[C@@]1(C(=O)OC[C@H](O)CCC1CCCCC1)C(=O)C1C(CC(C)C)CCCC1C2=O
InChIInChI=1S/C37H60N2O7/c1-23(2)18-27-10-7-11-30-32(27)34(43)37(35(44)45-22-29(41)15-14-25-8-5-4-6-9-25)36(46-37,33(30)42)20-28(21-40)24(3)12-13-26-16-17-39-31(38)19-26/h23,25-27,29-32,39-41H,4-22,38H2,1-3H3/p+1/t26?,27?,29-,30?,31?,32?,36+,37-/m1/s1
InChIKeyBANUFMAICUBCRS-YSPKVPTCSA-O
XLogP3.73
TPSA156.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.90
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[[4-[4-[[1a-(4-cyclohexyl-2-hydroxybutoxy)carbonyl-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
CID 163139794
methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163144063
cyclohexyl 7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163121006
[(2R)-2-(ethylaminomethyl)hexyl] (1aS,7aR)-7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163138832
2-[[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]hexyl-ethylazanium
CID 163167024
[5-ethyl-2-(ethylamino)cyclohexyl]methyl 7a-[5-(2-aminopiperidin-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163158726
[2-[1-[7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxy-4-hydroxybutyl]-4-ethylcyclohexyl]-ethylazanium
CID 163136890
[[4-[4-[[(1aS,7aR)-1a-[(1S)-1-[(2S,3R,4aS,8aS)-3-(ethylazaniumyl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutoxy]carbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
CID 163176723
[[4-[4-[[1a-[[5-ethyl-2-(ethylazaniumyl)cyclohex-3-en-1-yl]methoxycarbonyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]methyl]-5-hydroxy-3-methylpent-3-enyl]piperidin-1-ium-2-yl]amino]methyl-methylazanium
CID 163162906
[[[5-[1a-methoxycarbonyl-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxiren-7a-yl]-1-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-3-enyl]amino]-aminomethylidene]-methylazanium
CID 163175477
cyclopentyl (1aS,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-3-methylpent-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate
CID 163133304
[(2S,3R,4aS)-3-[[(1aS,7aR)-7a-[4-[1-(2-aminopiperidin-1-ium-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carbonyl]oxymethyl]-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]-ethylazanium
CID 163182076

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The IUPAC name of [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate (CID 163149013) is [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate.
What is the SMILES notation for [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The canonical SMILES for [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is CC(CCC1CC[NH2+]C(N)C1)=C(CO)C[C@@]12O[C@@]1(C(=O)OC[C@H](O)CCC1CCCCC1)C(=O)C1C(CC(C)C)CCCC1C2=O.
What is the InChIKey of [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
The InChIKey is BANUFMAICUBCRS-YSPKVPTCSA-O. The full InChI is InChI=1S/C37H60N2O7/c1-23(2)18-27-10-7-11-30-32(27)34(43)37(35(44)45-22-29(41)15-14-25-8-5-4-6-9-25)36(46-37,33(30)42)20-28(21-40)24(3)12-13-26-16-17-39-31(38)19-26/h23,25-27,29-32,39-41H,4-22,38H2,1-3H3/p+1/t26?,27?,29-,30?,31?,32?,36+,37-/m1/s1.
What are the key properties of [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate?
[(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate has a molecular weight of 645.90 g/mol, XLogP of 3.73, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-cyclohexyl-2-hydroxybutyl] (1aR,7aR)-7a-[5-(2-aminopiperidin-1-ium-4-yl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxo-2a,3,4,5,6,6a-hexahydronaphtho[2,3-b]oxirene-1a-carboxylate is sourced from PubChem (CID 163149013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).