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

C24H30O6 — CID 155534636

IUPACmethyl (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
SMILESC=C1[C@@]2(C(=O)OC)C(=O)[C@H](O)[C@]1(C)CC1=C(C)[C@]3(C=CC(=O)OC3(C)C)CC[C@@]12C
InChIInChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3/t17-,21+,22-,23-,24-/m0/s1
InChIKeyRVCGYSNUNXICAF-DHMZULSFSA-N
MW414.50 g/mol
LogP3.05
Rot. Bonds1

About 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

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 (PubChem CID 155534636) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID155534636
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Namemethyl (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
SMILESC=C1[C@@]2(C(=O)OC)C(=O)[C@H](O)[C@]1(C)CC1=C(C)[C@]3(C=CC(=O)OC3(C)C)CC[C@@]12C
InChIInChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3/t17-,21+,22-,23-,24-/m0/s1
InChIKeyRVCGYSNUNXICAF-DHMZULSFSA-N
XLogP3.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
CID 139587711
[(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
(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
[(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
5,5,6,6-tetramethylpyran-2-one
CID 141046909
methyl (1R,6R,7S)-7-cyano-7-methyl-3-oxo-2-oxabicyclo[4.2.0]oct-4-ene-6-carboxylate
CID 10262930
methyl (1R,2S,11S,12S,14S,16S)-16-hydroxy-2,6,6,11,14,16-hexamethyl-18-methylidene-8,15,17-trioxo-7-oxatetracyclo[12.3.1.02,12.05,11]octadec-4-ene-1-carboxylate
CID 162868049
methyl 2-[14-acetyloxy-6-(furan-3-yl)-8-hydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
CID 14379395
methyl 3,4,4,5,5-pentamethyl-2-oxooxolane-3-carboxylate
CID 59491984
dimethyl 3-methylidene-4-prop-1-en-2-ylcyclopentane-1,1-dicarboxylate
CID 11791244
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@@]2(C(=O)OC)C(=O)[C@H](O)[C@]1(C)CC1=C(C)[C@]3(C=CC(=O)OC3(C)C)CC[C@@]12C.
What is the InChIKey of 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?
The InChIKey is RVCGYSNUNXICAF-DHMZULSFSA-N. The full InChI is InChI=1S/C24H30O6/c1-13-15-12-21(5)14(2)24(19(28)29-7,18(27)17(21)26)22(15,6)10-11-23(13)9-8-16(25)30-20(23,3)4/h8-9,17,26H,2,10-12H2,1,3-7H3/t17-,21+,22-,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.50 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155534636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).