CID 15947095

C21H31NO5 — CID 15947095

IUPAC—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NC1CC1
InChIInChI=1S/C21H31NO5/c23-19(22-18-1-2-18)12-13-3-5-20(6-4-13)24-26-21(27-25-20)16-8-14-7-15(10-16)11-17(21)9-14/h13-18H,1-12H2,(H,22,23)
InChIKeyMTGHORRDEZKNST-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.60
Rot. Bonds3

About CID 15947095

CID 15947095 (PubChem CID 15947095) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol.

Molecular Properties

Compound NameCID 15947095
PubChem CID15947095
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name—
SMILESO=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NC1CC1
InChIInChI=1S/C21H31NO5/c23-19(22-18-1-2-18)12-13-3-5-20(6-4-13)24-26-21(27-25-20)16-8-14-7-15(10-16)11-17(21)9-14/h13-18H,1-12H2,(H,22,23)
InChIKeyMTGHORRDEZKNST-UHFFFAOYSA-N
XLogP3.60
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze CID 15947095 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 15947095?
The IUPAC name of CID 15947095 (CID 15947095) is not available.
What is the SMILES notation for CID 15947095?
The canonical SMILES for CID 15947095 is O=C(CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3)NC1CC1.
What is the InChIKey of CID 15947095?
The InChIKey is MTGHORRDEZKNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c23-19(22-18-1-2-18)12-13-3-5-20(6-4-13)24-26-21(27-25-20)16-8-14-7-15(10-16)11-17(21)9-14/h13-18H,1-12H2,(H,22,23).
What are the key properties of CID 15947095?
CID 15947095 has a molecular weight of 377.48 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15947095 is sourced from PubChem (CID 15947095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).