CID 125035456

C16H18O5 — CID 125035456

IUPAC—
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C16H18O5/c17-13-11-9-3-4-10(12(11)14(18)21-13)16(6-2-8-20-16)15(9)5-1-7-19-15/h3-4,9-12H,1-2,5-8H2/t9-,10-,11-,12+,15+,16-/m1/s1
InChIKeyPMWXIFKDHCXLAT-RSUATGCGSA-N
MW290.32 g/mol
LogP1.22
Rot. Bonds

About CID 125035456

CID 125035456 (PubChem CID 125035456) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol.

Molecular Properties

Compound NameCID 125035456
PubChem CID125035456
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name—
SMILESO=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@]2(CCCO2)[C@@]12CCCO2
InChIInChI=1S/C16H18O5/c17-13-11-9-3-4-10(12(11)14(18)21-13)16(6-2-8-20-16)15(9)5-1-7-19-15/h3-4,9-12H,1-2,5-8H2/t9-,10-,11-,12+,15+,16-/m1/s1
InChIKeyPMWXIFKDHCXLAT-RSUATGCGSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 125035456 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 125035456?
The IUPAC name of CID 125035456 (CID 125035456) is not available.
What is the SMILES notation for CID 125035456?
The canonical SMILES for CID 125035456 is O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2[C@@]2(CCCO2)[C@@]12CCCO2.
What is the InChIKey of CID 125035456?
The InChIKey is PMWXIFKDHCXLAT-RSUATGCGSA-N. The full InChI is InChI=1S/C16H18O5/c17-13-11-9-3-4-10(12(11)14(18)21-13)16(6-2-8-20-16)15(9)5-1-7-19-15/h3-4,9-12H,1-2,5-8H2/t9-,10-,11-,12+,15+,16-/m1/s1.
What are the key properties of CID 125035456?
CID 125035456 has a molecular weight of 290.32 g/mol, XLogP of 1.22, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 125035456 is sourced from PubChem (CID 125035456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).