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

C24H41NO6 — CID 24878592

IUPACmethyl (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
SMILESCOC(=O)[C@H](N[C@@H](O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)C[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C
InChIInChI=1S/C24H41NO6/c1-14(2)8-9-16-12-23(16,5)20-19(28-6)17(10-11-24(20)13-30-24)31-22(27)25-18(15(3)4)21(26)29-7/h8,15-20,22,25,27H,9-13H2,1-7H3/t16-,17+,18+,19+,20+,22-,23-,24-/m0/s1
InChIKeyOMFYYEPJYIBGPT-QYYYHGSSSA-N
MW439.59 g/mol
LogP3.01
Rot. Bonds10

About 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

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 (PubChem CID 24878592) has the molecular formula C24H41NO6 and a molecular weight of 439.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID24878592
Molecular FormulaC24H41NO6
Molecular Weight439.59 g/mol
Exact Mass439.29
IUPAC Namemethyl (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
SMILESCOC(=O)[C@H](N[C@@H](O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)C[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C
InChIInChI=1S/C24H41NO6/c1-14(2)8-9-16-12-23(16,5)20-19(28-6)17(10-11-24(20)13-30-24)31-22(27)25-18(15(3)4)21(26)29-7/h8,15-20,22,25,27H,9-13H2,1-7H3/t16-,17+,18+,19+,20+,22-,23-,24-/m0/s1
InChIKeyOMFYYEPJYIBGPT-QYYYHGSSSA-N
XLogP3.01
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[(3R,4R,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]-3-methylbutanoate
CID 45482976
methyl (2R)-2-[[(3R,4R,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]-3-methylbutanoate
CID 45482979
methyl (2R)-2-[[(3R,4R,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 45482980
[(3R,4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 24876870
methyl (2S)-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]-3-methylbutanoate
CID 44606657
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]-3-methylbutanoate
CID 44606824
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
(2R)-2-[[(3R,4S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoic acid
CID 58679754
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(cyclopropylamino)acetate
CID 58680452
methyl 2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoate
CID 58680475
methyl 2-[[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-2-oxoethyl]amino]pent-4-enoate
CID 58680486
[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(3,3-dimethylbutan-2-ylamino)acetate
CID 58680491

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@H](N[C@@H](O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)C[C@@H]2CC=C(C)C)[C@@H]1OC)C(C)C.
What is the InChIKey of 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?
The InChIKey is OMFYYEPJYIBGPT-QYYYHGSSSA-N. The full InChI is InChI=1S/C24H41NO6/c1-14(2)8-9-16-12-23(16,5)20-19(28-6)17(10-11-24(20)13-30-24)31-22(27)25-18(15(3)4)21(26)29-7/h8,15-20,22,25,27H,9-13H2,1-7H3/t16-,17+,18+,19+,20+,22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 439.59 g/mol, XLogP of 3.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24878592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).