methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate

C21H24O9 — CID 5281479

IUPACmethyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12
InChIInChI=1S/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13-,14+,15+,16+,17+,21-/m1/s1
InChIKeyZFFQDPLDTMMAKO-PORRQQDQSA-N
MW420.41 g/mol
LogP0.36
Rot. Bonds3

About methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate

methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate (PubChem CID 5281479) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
PubChem CID5281479
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Namemethyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate
SMILESC=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12
InChIInChI=1S/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13-,14+,15+,16+,17+,21-/m1/s1
InChIKeyZFFQDPLDTMMAKO-PORRQQDQSA-N
XLogP0.36
TPSA124.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
The IUPAC name of methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate (CID 5281479) is methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate.
What is the SMILES notation for methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
The canonical SMILES for methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate is C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H]3O[C@@H]3/C=C(/C(=O)OC)[C@H](O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12.
What is the InChIKey of methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
The InChIKey is ZFFQDPLDTMMAKO-PORRQQDQSA-N. The full InChI is InChI=1S/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13-,14+,15+,16+,17+,21-/m1/s1.
What are the key properties of methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate?
methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2E,4S,6R,7E,9S,10S,11S)-10-[(2R,3R)-2,3-dimethyloxirane-2-carbonyl]oxy-9-hydroxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate is sourced from PubChem (CID 5281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).