CID 163768197

C21H22O6 — CID 163768197

IUPAC—
SMILESO=C1OC(=O)C2C1C1CC2C2(CCC3(CC4CC3C3C(=O)OCC43)C2=O)C1
InChIInChI=1S/C21H22O6/c22-16-14-10(7-26-16)8-3-11(14)20(5-8)1-2-21(19(20)25)6-9-4-12(21)15-13(9)17(23)27-18(15)24/h8-15H,1-7H2
InChIKeyMEEACOHBVRZXQZ-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.51
Rot. Bonds

About CID 163768197

CID 163768197 (PubChem CID 163768197) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol.

Molecular Properties

Compound NameCID 163768197
PubChem CID163768197
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name—
SMILESO=C1OC(=O)C2C1C1CC2C2(CCC3(CC4CC3C3C(=O)OCC43)C2=O)C1
InChIInChI=1S/C21H22O6/c22-16-14-10(7-26-16)8-3-11(14)20(5-8)1-2-21(19(20)25)6-9-4-12(21)15-13(9)17(23)27-18(15)24/h8-15H,1-7H2
InChIKeyMEEACOHBVRZXQZ-UHFFFAOYSA-N
XLogP1.51
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 163768197?
The IUPAC name of CID 163768197 (CID 163768197) is not available.
What is the SMILES notation for CID 163768197?
The canonical SMILES for CID 163768197 is O=C1OC(=O)C2C1C1CC2C2(CCC3(CC4CC3C3C(=O)OCC43)C2=O)C1.
What is the InChIKey of CID 163768197?
The InChIKey is MEEACOHBVRZXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c22-16-14-10(7-26-16)8-3-11(14)20(5-8)1-2-21(19(20)25)6-9-4-12(21)15-13(9)17(23)27-18(15)24/h8-15H,1-7H2.
What are the key properties of CID 163768197?
CID 163768197 has a molecular weight of 370.40 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163768197 is sourced from PubChem (CID 163768197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).