ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate

C21H20O4 — CID 101122001

IUPACethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate
SMILESCCOC(=O)C1=CC2C=CC1C13C(=O)CC4C5CC6C4C(=O)C21C6C53
InChIInChI=1S/C21H20O4/c1-2-25-19(24)11-5-8-3-4-13(11)21-14(22)7-9-10-6-12-15(9)18(23)20(8,21)17(12)16(10)21/h3-5,8-10,12-13,15-17H,2,6-7H2,1H3
InChIKeyVHDDDIZWVDEDEF-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.95
Rot. Bonds2

About ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate

ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate (PubChem CID 101122001) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate.

Molecular Properties

Compound Nameethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate
PubChem CID101122001
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Nameethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate
SMILESCCOC(=O)C1=CC2C=CC1C13C(=O)CC4C5CC6C4C(=O)C21C6C53
InChIInChI=1S/C21H20O4/c1-2-25-19(24)11-5-8-3-4-13(11)21-14(22)7-9-10-6-12-15(9)18(23)20(8,21)17(12)16(10)21/h3-5,8-10,12-13,15-17H,2,6-7H2,1H3
InChIKeyVHDDDIZWVDEDEF-UHFFFAOYSA-N
XLogP1.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate?
The IUPAC name of ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate (CID 101122001) is ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate.
What is the SMILES notation for ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate?
The canonical SMILES for ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate is CCOC(=O)C1=CC2C=CC1C13C(=O)CC4C5CC6C4C(=O)C21C6C53.
What is the InChIKey of ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate?
The InChIKey is VHDDDIZWVDEDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4/c1-2-25-19(24)11-5-8-3-4-13(11)21-14(22)7-9-10-6-12-15(9)18(23)20(8,21)17(12)16(10)21/h3-5,8-10,12-13,15-17H,2,6-7H2,1H3.
What are the key properties of ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate?
ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,13R)-11,18-dioxoheptacyclo[11.2.2.12,8.02,12.03,7.04,12.05,9]octadeca-14,16-diene-14-carboxylate is sourced from PubChem (CID 101122001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).