dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate

C25H28O9 — CID 11005204

IUPACdimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@@H]2C2=C3CCCC[C@H]3[C@H]3C(=O)OC(=O)[C@H]3[C@H]21
InChIInChI=1S/C25H28O9/c1-11(26)33-12-8-9-15-16(10-12)25(23(29)31-2,24(30)32-3)20-17(15)13-6-4-5-7-14(13)18-19(20)22(28)34-21(18)27/h8-9,12,14-16,18-20H,4-7,10H2,1-3H3/t12-,14+,15-,16+,18+,19+,20-/m0/s1
InChIKeyLPSWQXQTAVYUIK-RMYYIKJGSA-N
MW472.49 g/mol
LogP1.89
Rot. Bonds3

About dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate

dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate (PubChem CID 11005204) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate
PubChem CID11005204
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Namedimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@@H]2C2=C3CCCC[C@H]3[C@H]3C(=O)OC(=O)[C@H]3[C@H]21
InChIInChI=1S/C25H28O9/c1-11(26)33-12-8-9-15-16(10-12)25(23(29)31-2,24(30)32-3)20-17(15)13-6-4-5-7-14(13)18-19(20)22(28)34-21(18)27/h8-9,12,14-16,18-20H,4-7,10H2,1-3H3/t12-,14+,15-,16+,18+,19+,20-/m0/s1
InChIKeyLPSWQXQTAVYUIK-RMYYIKJGSA-N
XLogP1.89
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate (CID 11005204) is dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate is COC(=O)C1(C(=O)OC)[C@@H]2C[C@@H](OC(C)=O)C=C[C@@H]2C2=C3CCCC[C@H]3[C@H]3C(=O)OC(=O)[C@H]3[C@H]21.
What is the InChIKey of dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate?
The InChIKey is LPSWQXQTAVYUIK-RMYYIKJGSA-N. The full InChI is InChI=1S/C25H28O9/c1-11(26)33-12-8-9-15-16(10-12)25(23(29)31-2,24(30)32-3)20-17(15)13-6-4-5-7-14(13)18-19(20)22(28)34-21(18)27/h8-9,12,14-16,18-20H,4-7,10H2,1-3H3/t12-,14+,15-,16+,18+,19+,20-/m0/s1.
What are the key properties of dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate?
dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate has a molecular weight of 472.49 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,6R,7S,14S,17R,19R)-17-acetyloxy-3,5-dioxo-4-oxapentacyclo[11.7.0.02,6.07,12.014,19]icosa-12,15-diene-20,20-dicarboxylate is sourced from PubChem (CID 11005204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).