methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate

C26H32O7 — CID 129262215

IUPACmethyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate
SMILESC=C1[C@]2(C)CC3=C(C)[C@]4(C=CC(=O)OC4(C)C)CC[C@@]3(C)[C@@]1(C(=O)OC)[C@](O)(C(C)=O)C2=O
InChIInChI=1S/C26H32O7/c1-14-17-13-22(6)15(2)25(20(30)32-8,26(31,16(3)27)19(22)29)23(17,7)11-12-24(14)10-9-18(28)33-21(24,4)5/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24-,25+,26-/m0/s1
InChIKeyYPJSTLFKGDJKQZ-FYQRJBHISA-N
MW456.54 g/mol
LogP3.01
Rot. Bonds2

About methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate

methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate (PubChem CID 129262215) has the molecular formula C26H32O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate
PubChem CID129262215
Molecular FormulaC26H32O7
Molecular Weight456.54 g/mol
Exact Mass456.21
IUPAC Namemethyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate
SMILESC=C1[C@]2(C)CC3=C(C)[C@]4(C=CC(=O)OC4(C)C)CC[C@@]3(C)[C@@]1(C(=O)OC)[C@](O)(C(C)=O)C2=O
InChIInChI=1S/C26H32O7/c1-14-17-13-22(6)15(2)25(20(30)32-8,26(31,16(3)27)19(22)29)23(17,7)11-12-24(14)10-9-18(28)33-21(24,4)5/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24-,25+,26-/m0/s1
InChIKeyYPJSTLFKGDJKQZ-FYQRJBHISA-N
XLogP3.01
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate with MolForge

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Related Compounds

methyl (1'S,2'S,3R,9'R,10'R)-10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate
CID 155534636
[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate
CID 162961630
[(1S,2R,5R,7R,8R,9S,12R,13R)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl] acetate
CID 155543330
(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione
CID 145332895
5,5,6,6-tetramethylpyran-2-one
CID 141046909
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
CID 59491984
methyl (1R,2S,11R,12R,14R,16R)-16-acetyloxy-11-hydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,15-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
CID 139587407
methyl 1-hydroxy-3-methylidenecyclobutane-1-carboxylate
CID 15579856
methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
CID 10262930
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
methyl (4R)-4-hydroxy-4,8-dimethylspiro[4.5]deca-6,9-diene-8-carboxylate
CID 10977441

Frequently Asked Questions

What is the IUPAC name of methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate?
The IUPAC name of methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate (CID 129262215) is methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate.
What is the SMILES notation for methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate?
The canonical SMILES for methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate is C=C1[C@]2(C)CC3=C(C)[C@]4(C=CC(=O)OC4(C)C)CC[C@@]3(C)[C@@]1(C(=O)OC)[C@](O)(C(C)=O)C2=O.
What is the InChIKey of methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate?
The InChIKey is YPJSTLFKGDJKQZ-FYQRJBHISA-N. The full InChI is InChI=1S/C26H32O7/c1-14-17-13-22(6)15(2)25(20(30)32-8,26(31,16(3)27)19(22)29)23(17,7)11-12-24(14)10-9-18(28)33-21(24,4)5/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24-,25+,26-/m0/s1.
What are the key properties of methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate?
methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate has a molecular weight of 456.54 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate is sourced from PubChem (CID 129262215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).