CID 175973477

C17H30ClNO7Sn — CID 175973477

IUPAC—
SMILESCCOC(=O)C(CC[C@@H](CCl)OC(C)OCC)(NC(C)=O)C(=O)OCC.[Sn]
InChIInChI=1S/C17H30ClNO7.Sn/c1-6-23-13(5)26-14(11-18)9-10-17(19-12(4)20,15(21)24-7-2)16(22)25-8-3;/h13-14H,6-11H2,1-5H3,(H,19,20);/t13?,14-;/m0./s1
InChIKeyMHSCZCBRLHVOIK-IJDFPQMLSA-N
MW514.59 g/mol
LogP1.39
Rot. Bonds13

About CID 175973477

CID 175973477 (PubChem CID 175973477) has the molecular formula C17H30ClNO7Sn and a molecular weight of 514.59 g/mol.

Molecular Properties

Compound NameCID 175973477
PubChem CID175973477
Molecular FormulaC17H30ClNO7Sn
Molecular Weight514.59 g/mol
Exact Mass515.07
IUPAC Name—
SMILESCCOC(=O)C(CC[C@@H](CCl)OC(C)OCC)(NC(C)=O)C(=O)OCC.[Sn]
InChIInChI=1S/C17H30ClNO7.Sn/c1-6-23-13(5)26-14(11-18)9-10-17(19-12(4)20,15(21)24-7-2)16(22)25-8-3;/h13-14H,6-11H2,1-5H3,(H,19,20);/t13?,14-;/m0./s1
InChIKeyMHSCZCBRLHVOIK-IJDFPQMLSA-N
XLogP1.39
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175973477?
The IUPAC name of CID 175973477 (CID 175973477) is not available.
What is the SMILES notation for CID 175973477?
The canonical SMILES for CID 175973477 is CCOC(=O)C(CC[C@@H](CCl)OC(C)OCC)(NC(C)=O)C(=O)OCC.[Sn].
What is the InChIKey of CID 175973477?
The InChIKey is MHSCZCBRLHVOIK-IJDFPQMLSA-N. The full InChI is InChI=1S/C17H30ClNO7.Sn/c1-6-23-13(5)26-14(11-18)9-10-17(19-12(4)20,15(21)24-7-2)16(22)25-8-3;/h13-14H,6-11H2,1-5H3,(H,19,20);/t13?,14-;/m0./s1.
What are the key properties of CID 175973477?
CID 175973477 has a molecular weight of 514.59 g/mol, XLogP of 1.39, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175973477 is sourced from PubChem (CID 175973477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).