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

C28H45NO6 — CID 142827242

IUPACmethyl (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
SMILESCOC(=O)[C@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)CC[C@@H]2CC=C(C)C)[C@@H]1OC)C1CCCCC1
InChIInChI=1S/C28H45NO6/c1-18(2)11-12-20-13-15-27(20,3)24-23(32-4)21(14-16-28(24)17-34-28)35-26(31)29-22(25(30)33-5)19-9-7-6-8-10-19/h11,19-24H,6-10,12-17H2,1-5H3,(H,29,31)/t20-,21+,22+,23+,24+,27-,28-/m0/s1
InChIKeyLCAFQHCLKQZMAF-JNGDMFNZSA-N
MW491.67 g/mol
LogP5.17
Rot. Bonds8

About 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

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 (PubChem CID 142827242) has the molecular formula C28H45NO6 and a molecular weight of 491.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID142827242
Molecular FormulaC28H45NO6
Molecular Weight491.67 g/mol
Exact Mass491.32
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)CC[C@@H]2CC=C(C)C)[C@@H]1OC)C1CCCCC1
InChIInChI=1S/C28H45NO6/c1-18(2)11-12-20-13-15-27(20,3)24-23(32-4)21(14-16-28(24)17-34-28)35-26(31)29-22(25(30)33-5)19-9-7-6-8-10-19/h11,19-24H,6-10,12-17H2,1-5H3,(H,29,31)/t20-,21+,22+,23+,24+,27-,28-/m0/s1
InChIKeyLCAFQHCLKQZMAF-JNGDMFNZSA-N
XLogP5.17
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 55.17
H-Bond Donors ≤ 51
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 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 with MolForge

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Related Compounds

[(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate
CID 174244899
[(2R)-2-[[(3R)-5-methoxy-4-[(2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutyl] N-(6-aminohexyl)carbamate
CID 174244851
[(3R,5S,6R)-5-methoxy-4-[(2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 169150406
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
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
[(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
CID 165062828
[(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] N-[(2R)-1-hydroxy-3-methylbutan-2-yl]carbamate
CID 10273058
[(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
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889
methyl (2R)-2-[[(S)-hydroxy-[[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl]oxy]methyl]amino]-3-methylbutanoate
CID 24878592

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)CC[C@@H]2CC=C(C)C)[C@@H]1OC)C1CCCCC1.
What is the InChIKey of 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?
The InChIKey is LCAFQHCLKQZMAF-JNGDMFNZSA-N. The full InChI is InChI=1S/C28H45NO6/c1-18(2)11-12-20-13-15-27(20,3)24-23(32-4)21(14-16-28(24)17-34-28)35-26(31)29-22(25(30)33-5)19-9-7-6-8-10-19/h11,19-24H,6-10,12-17H2,1-5H3,(H,29,31)/t20-,21+,22+,23+,24+,27-,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 491.67 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142827242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).