CID 20801874

C23H30O5S — CID 20801874

IUPAC—
SMILESCS(=O)(=O)c1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H30O5S/c1-29(24,25)21-4-2-17(3-5-21)18-6-8-22(9-7-18)26-23(28-27-22)19-11-15-10-16(13-19)14-20(23)12-15/h2-5,15-16,18-20H,6-14H2,1H3
InChIKeyNTNJKTKSFRGAJY-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.57
Rot. Bonds2

About CID 20801874

CID 20801874 (PubChem CID 20801874) has the molecular formula C23H30O5S and a molecular weight of 418.56 g/mol.

Molecular Properties

Compound NameCID 20801874
PubChem CID20801874
Molecular FormulaC23H30O5S
Molecular Weight418.56 g/mol
Exact Mass418.18
IUPAC Name—
SMILESCS(=O)(=O)c1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C23H30O5S/c1-29(24,25)21-4-2-17(3-5-21)18-6-8-22(9-7-18)26-23(28-27-22)19-11-15-10-16(13-19)14-20(23)12-15/h2-5,15-16,18-20H,6-14H2,1H3
InChIKeyNTNJKTKSFRGAJY-UHFFFAOYSA-N
XLogP4.57
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 20801874?
The IUPAC name of CID 20801874 (CID 20801874) is not available.
What is the SMILES notation for CID 20801874?
The canonical SMILES for CID 20801874 is CS(=O)(=O)c1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of CID 20801874?
The InChIKey is NTNJKTKSFRGAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5S/c1-29(24,25)21-4-2-17(3-5-21)18-6-8-22(9-7-18)26-23(28-27-22)19-11-15-10-16(13-19)14-20(23)12-15/h2-5,15-16,18-20H,6-14H2,1H3.
What are the key properties of CID 20801874?
CID 20801874 has a molecular weight of 418.56 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801874 is sourced from PubChem (CID 20801874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).