CID 163949530

C22H26O5 — CID 163949530

IUPAC—
SMILESO=C(O)c1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)C2C4)cc1
InChIInChI=1S/C22H26O5/c23-20(24)16-3-1-14(2-4-16)15-5-7-21(8-6-15)25-22(27-26-21)18-10-13-9-17(12-18)19(22)11-13/h1-4,13,15,17-19H,5-12H2,(H,23,24)
InChIKeyRYCNZHMIPUUMAG-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.48
Rot. Bonds2

About CID 163949530

CID 163949530 (PubChem CID 163949530) has the molecular formula C22H26O5 and a molecular weight of 370.44 g/mol.

Molecular Properties

Compound NameCID 163949530
PubChem CID163949530
Molecular FormulaC22H26O5
Molecular Weight370.44 g/mol
Exact Mass370.18
IUPAC Name—
SMILESO=C(O)c1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)C2C4)cc1
InChIInChI=1S/C22H26O5/c23-20(24)16-3-1-14(2-4-16)15-5-7-21(8-6-15)25-22(27-26-21)18-10-13-9-17(12-18)19(22)11-13/h1-4,13,15,17-19H,5-12H2,(H,23,24)
InChIKeyRYCNZHMIPUUMAG-UHFFFAOYSA-N
XLogP4.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163949530?
The IUPAC name of CID 163949530 (CID 163949530) is not available.
What is the SMILES notation for CID 163949530?
The canonical SMILES for CID 163949530 is O=C(O)c1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)C2C4)cc1.
What is the InChIKey of CID 163949530?
The InChIKey is RYCNZHMIPUUMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c23-20(24)16-3-1-14(2-4-16)15-5-7-21(8-6-15)25-22(27-26-21)18-10-13-9-17(12-18)19(22)11-13/h1-4,13,15,17-19H,5-12H2,(H,23,24).
What are the key properties of CID 163949530?
CID 163949530 has a molecular weight of 370.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163949530 is sourced from PubChem (CID 163949530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).