[(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate

C22H38N2O5 — CID 129234821

IUPAC[(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate
SMILESCOC1C(OC(=O)NC2CCC(N)CC2)CC[C@]2(CO2)C1C(C)OCC=C(C)C
InChIInChI=1S/C22H38N2O5/c1-14(2)10-12-27-15(3)19-20(26-4)18(9-11-22(19)13-28-22)29-21(25)24-17-7-5-16(23)6-8-17/h10,15-20H,5-9,11-13,23H2,1-4H3,(H,24,25)/t15?,16?,17?,18?,19?,20?,22-/m0/s1
InChIKeyBJHIVBDTGGMZSO-JHIOLDQKSA-N
MW410.56 g/mol
LogP2.92
Rot. Bonds7

About [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate

[(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate (PubChem CID 129234821) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate.

Molecular Properties

Compound Name[(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate
PubChem CID129234821
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name[(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate
SMILESCOC1C(OC(=O)NC2CCC(N)CC2)CC[C@]2(CO2)C1C(C)OCC=C(C)C
InChIInChI=1S/C22H38N2O5/c1-14(2)10-12-27-15(3)19-20(26-4)18(9-11-22(19)13-28-22)29-21(25)24-17-7-5-16(23)6-8-17/h10,15-20H,5-9,11-13,23H2,1-4H3,(H,24,25)/t15?,16?,17?,18?,19?,20?,22-/m0/s1
InChIKeyBJHIVBDTGGMZSO-JHIOLDQKSA-N
XLogP2.92
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate with MolForge

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Related Compounds

[4-[(2R)-2-hydroxy-6-methylhept-5-en-3-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(fluorosulfanylamino)acetyl]amino]cyclohexyl]carbamate
CID 144731794
[(3R)-5-methoxy-4-[(2R,3R)-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[4-[[2-(hydroxyamino)acetyl]amino]cyclohexyl]carbamate
CID 130388279
[(3R)-4-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 146266200
[(5S,6R)-4-(3-hydroxy-6-methylhepta-1,5-dien-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 11327733
[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate
CID 118606133
methyl (2S)-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoate
CID 10138104
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(7-methyl-7-azaspiro[3.5]nonan-2-yl)carbamate
CID 140853693
methyl (2R)-2-cyclohexyl-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]acetate
CID 142827242
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-1-formamido-2-methylpropyl]carbamate
CID 89175860
methyl (2R)-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-4-methylpentanoate
CID 44606825
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-amino-3-methyl-1-oxobutan-2-yl]carbamate
CID 6918653
[(4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 24890921

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate?
The IUPAC name of [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate (CID 129234821) is [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate.
What is the SMILES notation for [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate?
The canonical SMILES for [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate is COC1C(OC(=O)NC2CCC(N)CC2)CC[C@]2(CO2)C1C(C)OCC=C(C)C.
What is the InChIKey of [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate?
The InChIKey is BJHIVBDTGGMZSO-JHIOLDQKSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-14(2)10-12-27-15(3)19-20(26-4)18(9-11-22(19)13-28-22)29-21(25)24-17-7-5-16(23)6-8-17/h10,15-20H,5-9,11-13,23H2,1-4H3,(H,24,25)/t15?,16?,17?,18?,19?,20?,22-/m0/s1.
What are the key properties of [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate?
[(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate has a molecular weight of 410.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-5-methoxy-4-[(1S)-1-(3-methylbut-2-enoxy)ethyl]-1-oxaspiro[2.5]octan-6-yl] N-(4-aminocyclohexyl)carbamate is sourced from PubChem (CID 129234821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).