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

C24H37NO7 — CID 58680486

IUPACmethyl 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
SMILESC=CCC(NCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(=O)OC
InChIInChI=1S/C24H37NO7/c1-7-8-16(22(27)29-6)25-13-19(26)31-17-11-12-24(14-30-24)21(20(17)28-5)23(4)18(32-23)10-9-15(2)3/h7,9,16-18,20-21,25H,1,8,10-14H2,2-6H3/t16?,17-,18?,20-,21-,23+,24+/m1/s1
InChIKeyAQRIXPLXWGVOQK-OHITUBDQSA-N
MW451.56 g/mol
LogP2.31
Rot. Bonds11

About 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

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 (PubChem CID 58680486) has the molecular formula C24H37NO7 and a molecular weight of 451.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58680486
Molecular FormulaC24H37NO7
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Namemethyl 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
SMILESC=CCC(NCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(=O)OC
InChIInChI=1S/C24H37NO7/c1-7-8-16(22(27)29-6)25-13-19(26)31-17-11-12-24(14-30-24)21(20(17)28-5)23(4)18(32-23)10-9-15(2)3/h7,9,16-18,20-21,25H,1,8,10-14H2,2-6H3/t16?,17-,18?,20-,21-,23+,24+/m1/s1
InChIKeyAQRIXPLXWGVOQK-OHITUBDQSA-N
XLogP2.31
TPSA98.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC(NCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)OC2CC=C(C)C)[C@@H]1OC)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is AQRIXPLXWGVOQK-OHITUBDQSA-N. The full InChI is InChI=1S/C24H37NO7/c1-7-8-16(22(27)29-6)25-13-19(26)31-17-11-12-24(14-30-24)21(20(17)28-5)23(4)18(32-23)10-9-15(2)3/h7,9,16-18,20-21,25H,1,8,10-14H2,2-6H3/t16?,17-,18?,20-,21-,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 451.56 g/mol, XLogP of 2.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58680486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).