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

C24H39NO7 — CID 44606825

IUPACmethyl (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
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C24H39NO7/c1-14(2)8-9-18-23(5,32-18)20-19(28-6)17(10-11-24(20)13-30-24)31-22(27)25-16(12-15(3)4)21(26)29-7/h8,15-20H,9-13H2,1-7H3,(H,25,27)/t16-,17-,18-,19-,20-,23+,24+/m1/s1
InChIKeyVQEZAFGBHLSOAM-GRZAQXMDSA-N
MW453.58 g/mol
LogP3.38
Rot. Bonds9

About 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

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 (PubChem CID 44606825) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID44606825
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
InChIInChI=1S/C24H39NO7/c1-14(2)8-9-18-23(5,32-18)20-19(28-6)17(10-11-24(20)13-30-24)31-22(27)25-16(12-15(3)4)21(26)29-7/h8,15-20H,9-13H2,1-7H3,(H,25,27)/t16-,17-,18-,19-,20-,23+,24+/m1/s1
InChIKeyVQEZAFGBHLSOAM-GRZAQXMDSA-N
XLogP3.38
TPSA98.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H](CC(C)C)NC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC.
What is the InChIKey of 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?
The InChIKey is VQEZAFGBHLSOAM-GRZAQXMDSA-N. The full InChI is InChI=1S/C24H39NO7/c1-14(2)8-9-18-23(5,32-18)20-19(28-6)17(10-11-24(20)13-30-24)31-22(27)25-16(12-15(3)4)21(26)29-7/h8,15-20H,9-13H2,1-7H3,(H,25,27)/t16-,17-,18-,19-,20-,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 453.58 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44606825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).