[(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-(4-acetyloxyanilino)acetate

C26H35NO7 — CID 58680470

IUPAC[(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-(4-acetyloxyanilino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNc2ccc(OC(C)=O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C26H35NO7/c1-16(2)6-11-21-25(4,34-21)24-23(30-5)20(12-13-26(24)15-31-26)33-22(29)14-27-18-7-9-19(10-8-18)32-17(3)28/h6-10,20-21,23-24,27H,11-15H2,1-5H3/t20-,21?,23-,24-,25+,26+/m1/s1
InChIKeyWOQMYOQTTHBEOC-UZTZONFYSA-N
MW473.57 g/mol
LogP3.64
Rot. Bonds9

About [(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-(4-acetyloxyanilino)acetate

[(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-(4-acetyloxyanilino)acetate (PubChem CID 58680470) has the molecular formula C26H35NO7 and a molecular weight of 473.57 g/mol. Its IUPAC name is [(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-(4-acetyloxyanilino)acetate.

Molecular Properties

Compound Name[(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-(4-acetyloxyanilino)acetate
PubChem CID58680470
Molecular FormulaC26H35NO7
Molecular Weight473.57 g/mol
Exact Mass473.24
IUPAC Name[(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-(4-acetyloxyanilino)acetate
SMILESCO[C@@H]1[C@H](OC(=O)CNc2ccc(OC(C)=O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C
InChIInChI=1S/C26H35NO7/c1-16(2)6-11-21-25(4,34-21)24-23(30-5)20(12-13-26(24)15-31-26)33-22(29)14-27-18-7-9-19(10-8-18)32-17(3)28/h6-10,20-21,23-24,27H,11-15H2,1-5H3/t20-,21?,23-,24-,25+,26+/m1/s1
InChIKeyWOQMYOQTTHBEOC-UZTZONFYSA-N
XLogP3.64
TPSA98.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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-(4-acetyloxyanilino)acetate?
The IUPAC name of [(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-(4-acetyloxyanilino)acetate (CID 58680470) is [(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-(4-acetyloxyanilino)acetate.
What is the SMILES notation for [(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-(4-acetyloxyanilino)acetate?
The canonical SMILES for [(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-(4-acetyloxyanilino)acetate is CO[C@@H]1[C@H](OC(=O)CNc2ccc(OC(C)=O)cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)OC1CC=C(C)C.
What is the InChIKey of [(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-(4-acetyloxyanilino)acetate?
The InChIKey is WOQMYOQTTHBEOC-UZTZONFYSA-N. The full InChI is InChI=1S/C26H35NO7/c1-16(2)6-11-21-25(4,34-21)24-23(30-5)20(12-13-26(24)15-31-26)33-22(29)14-27-18-7-9-19(10-8-18)32-17(3)28/h6-10,20-21,23-24,27H,11-15H2,1-5H3/t20-,21?,23-,24-,25+,26+/m1/s1.
What are the key properties of [(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-(4-acetyloxyanilino)acetate?
[(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-(4-acetyloxyanilino)acetate has a molecular weight of 473.57 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-(4-acetyloxyanilino)acetate is sourced from PubChem (CID 58680470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).