CID 163786297

C25H33ClO6 — CID 163786297

IUPAC—
SMILESC[C@@H]1C[C@H]2[C@]3(C)[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]12OCO[C@]21COCO1
InChIInChI=1S/C25H33ClO6/c1-14-7-18-22(3,25(14)24(31-13-32-25)11-29-12-30-24)10-17(28)20-21(2)6-5-16(27)8-15(21)9-19(26)23(18,20)4/h5-6,8,14,17-20,28H,7,9-13H2,1-4H3/t14-,17+,18-,19-,20-,21+,22+,23-,24-,25-/m1/s1
InChIKeyMSVWKWBURLGALW-XBNGLBEPSA-N
MW464.99 g/mol
LogP3.56
Rot. Bonds

About CID 163786297

CID 163786297 (PubChem CID 163786297) has the molecular formula C25H33ClO6 and a molecular weight of 464.99 g/mol.

Molecular Properties

Compound NameCID 163786297
PubChem CID163786297
Molecular FormulaC25H33ClO6
Molecular Weight464.99 g/mol
Exact Mass464.20
IUPAC Name—
SMILESC[C@@H]1C[C@H]2[C@]3(C)[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]12OCO[C@]21COCO1
InChIInChI=1S/C25H33ClO6/c1-14-7-18-22(3,25(14)24(31-13-32-25)11-29-12-30-24)10-17(28)20-21(2)6-5-16(27)8-15(21)9-19(26)23(18,20)4/h5-6,8,14,17-20,28H,7,9-13H2,1-4H3/t14-,17+,18-,19-,20-,21+,22+,23-,24-,25-/m1/s1
InChIKeyMSVWKWBURLGALW-XBNGLBEPSA-N
XLogP3.56
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.99
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 163786297 with MolForge

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

Launch Full Analysis

Related Compounds

CID 91309261
CID 91309261
CID 91001940
CID 91001940
CID 131668048
CID 131668048
CID 91156427
CID 91156427
CID 91523403
CID 91523403
CID 59809883
CID 59809883
CID 70928686
CID 70928686
CID 99565693
CID 99565693
(8'S,9'S,10'R,13'S,14'S)-11'-hydroxy-7',10',13'-trimethylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-one
CID 91023473
CID 90835718
CID 90835718
CID 59810022
CID 59810022
CID 59835318
CID 59835318

Frequently Asked Questions

What is the IUPAC name of CID 163786297?
The IUPAC name of CID 163786297 (CID 163786297) is not available.
What is the SMILES notation for CID 163786297?
The canonical SMILES for CID 163786297 is C[C@@H]1C[C@H]2[C@]3(C)[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]12OCO[C@]21COCO1.
What is the InChIKey of CID 163786297?
The InChIKey is MSVWKWBURLGALW-XBNGLBEPSA-N. The full InChI is InChI=1S/C25H33ClO6/c1-14-7-18-22(3,25(14)24(31-13-32-25)11-29-12-30-24)10-17(28)20-21(2)6-5-16(27)8-15(21)9-19(26)23(18,20)4/h5-6,8,14,17-20,28H,7,9-13H2,1-4H3/t14-,17+,18-,19-,20-,21+,22+,23-,24-,25-/m1/s1.
What are the key properties of CID 163786297?
CID 163786297 has a molecular weight of 464.99 g/mol, XLogP of 3.56, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163786297 is sourced from PubChem (CID 163786297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).