CID 88913373

C22H22O7 — CID 88913373

IUPAC—
SMILESO=C1OC(=O)C2C1C1CC2C2(CCCC3(CC4CC3C3C(=O)OC(=O)C43)C2=O)C1
InChIInChI=1S/C22H22O7/c23-16-12-8-4-10(14(12)18(25)28-16)21(6-8)2-1-3-22(20(21)27)7-9-5-11(22)15-13(9)17(24)29-19(15)26/h8-15H,1-7H2
InChIKeyHSNKJPGFGYXZMD-UHFFFAOYSA-N
MW398.41 g/mol
LogP1.42
Rot. Bonds

About CID 88913373

CID 88913373 (PubChem CID 88913373) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol.

Molecular Properties

Compound NameCID 88913373
PubChem CID88913373
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name—
SMILESO=C1OC(=O)C2C1C1CC2C2(CCCC3(CC4CC3C3C(=O)OC(=O)C43)C2=O)C1
InChIInChI=1S/C22H22O7/c23-16-12-8-4-10(14(12)18(25)28-16)21(6-8)2-1-3-22(20(21)27)7-9-5-11(22)15-13(9)17(24)29-19(15)26/h8-15H,1-7H2
InChIKeyHSNKJPGFGYXZMD-UHFFFAOYSA-N
XLogP1.42
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 51.42
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 CID 88913373?
The IUPAC name of CID 88913373 (CID 88913373) is not available.
What is the SMILES notation for CID 88913373?
The canonical SMILES for CID 88913373 is O=C1OC(=O)C2C1C1CC2C2(CCCC3(CC4CC3C3C(=O)OC(=O)C43)C2=O)C1.
What is the InChIKey of CID 88913373?
The InChIKey is HSNKJPGFGYXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O7/c23-16-12-8-4-10(14(12)18(25)28-16)21(6-8)2-1-3-22(20(21)27)7-9-5-11(22)15-13(9)17(24)29-19(15)26/h8-15H,1-7H2.
What are the key properties of CID 88913373?
CID 88913373 has a molecular weight of 398.41 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88913373 is sourced from PubChem (CID 88913373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).