CpODA

C21H20O7 — CID 88913496

IUPAC—
SMILESO=C1OC(=O)C2C1C1CC2C2(CCC3(CC4CC3C3C(=O)OC(=O)C43)C2=O)C1
InChIInChI=1S/C21H20O7/c22-15-11-7-3-9(13(11)17(24)27-15)20(5-7)1-2-21(19(20)26)6-8-4-10(21)14-12(8)16(23)28-18(14)25/h7-14H,1-6H2
InChIKeyOVASAEXSPYGGES-UHFFFAOYSA-N
MW384.38 g/mol
LogP1.03
Rot. Bonds

About CpODA

CpODA (PubChem CID 88913496) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol.

Molecular Properties

Compound NameCpODA
PubChem CID88913496
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name—
SMILESO=C1OC(=O)C2C1C1CC2C2(CCC3(CC4CC3C3C(=O)OC(=O)C43)C2=O)C1
InChIInChI=1S/C21H20O7/c22-15-11-7-3-9(13(11)17(24)27-15)20(5-7)1-2-21(19(20)26)6-8-4-10(21)14-12(8)16(23)28-18(14)25/h7-14H,1-6H2
InChIKeyOVASAEXSPYGGES-UHFFFAOYSA-N
XLogP1.03
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CpODA?
The IUPAC name of CpODA (CID 88913496) is not available.
What is the SMILES notation for CpODA?
The canonical SMILES for CpODA is O=C1OC(=O)C2C1C1CC2C2(CCC3(CC4CC3C3C(=O)OC(=O)C43)C2=O)C1.
What is the InChIKey of CpODA?
The InChIKey is OVASAEXSPYGGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c22-15-11-7-3-9(13(11)17(24)27-15)20(5-7)1-2-21(19(20)26)6-8-4-10(21)14-12(8)16(23)28-18(14)25/h7-14H,1-6H2.
What are the key properties of CpODA?
CpODA has a molecular weight of 384.38 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CpODA is sourced from PubChem (CID 88913496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).