[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate

C22H24O9 — CID 44566484

IUPAC[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C2(C)CO2)Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@]13O[C@@H]23
InChIInChI=1S/C22H24O9/c1-10(24)27-16-6-12(21(3)9-26-21)5-13-11(8-23)4-14(28-13)17-20(2,30-17)7-15-18-22(16,31-18)19(25)29-15/h4,8,12,15-18H,5-7,9H2,1-3H3/t12-,15-,16+,17+,18-,20+,21?,22-/m0/s1
InChIKeyIBSBJNRWYFJSMO-QKJAREJLSA-N
MW432.43 g/mol
LogP1.66
Rot. Bonds3

About [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate

[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate (PubChem CID 44566484) has the molecular formula C22H24O9 and a molecular weight of 432.43 g/mol. Its IUPAC name is [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
PubChem CID44566484
Molecular FormulaC22H24O9
Molecular Weight432.43 g/mol
Exact Mass432.14
IUPAC Name[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](C2(C)CO2)Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@]13O[C@@H]23
InChIInChI=1S/C22H24O9/c1-10(24)27-16-6-12(21(3)9-26-21)5-13-11(8-23)4-14(28-13)17-20(2,30-17)7-15-18-22(16,31-18)19(25)29-15/h4,8,12,15-18H,5-7,9H2,1-3H3/t12-,15-,16+,17+,18-,20+,21?,22-/m0/s1
InChIKeyIBSBJNRWYFJSMO-QKJAREJLSA-N
XLogP1.66
TPSA120.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
The IUPAC name of [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate (CID 44566484) is [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate.
What is the SMILES notation for [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
The canonical SMILES for [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C2(C)CO2)Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)[C@]13O[C@@H]23.
What is the InChIKey of [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
The InChIKey is IBSBJNRWYFJSMO-QKJAREJLSA-N. The full InChI is InChI=1S/C22H24O9/c1-10(24)27-16-6-12(21(3)9-26-21)5-13-11(8-23)4-14(28-13)17-20(2,30-17)7-15-18-22(16,31-18)19(25)29-15/h4,8,12,15-18H,5-7,9H2,1-3H3/t12-,15-,16+,17+,18-,20+,21?,22-/m0/s1.
What are the key properties of [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate?
[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate has a molecular weight of 432.43 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate is sourced from PubChem (CID 44566484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).