CID 170842048

C26H44O10Sn — CID 170842048

IUPAC—
SMILESCOC(C)CCOC(=O)/C=C\C(=O)[O-].COC(C)CCOC(=O)/C=C\C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C9H14O5.2C4H9.Sn/c2*1-7(13-2)5-6-14-9(12)4-3-8(10)11;2*1-3-4-2;/h2*3-4,7H,5-6H2,1-2H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;
InChIKeyGUTCPQVLAHNWCI-VGKOASNMSA-L
MW635.34 g/mol
LogP1.38
Rot. Bonds14

About CID 170842048

CID 170842048 (PubChem CID 170842048) has the molecular formula C26H44O10Sn and a molecular weight of 635.34 g/mol.

Molecular Properties

Compound NameCID 170842048
PubChem CID170842048
Molecular FormulaC26H44O10Sn
Molecular Weight635.34 g/mol
Exact Mass636.20
IUPAC Name—
SMILESCOC(C)CCOC(=O)/C=C\C(=O)[O-].COC(C)CCOC(=O)/C=C\C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/2C9H14O5.2C4H9.Sn/c2*1-7(13-2)5-6-14-9(12)4-3-8(10)11;2*1-3-4-2;/h2*3-4,7H,5-6H2,1-2H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;
InChIKeyGUTCPQVLAHNWCI-VGKOASNMSA-L
XLogP1.38
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170842048?
The IUPAC name of CID 170842048 (CID 170842048) is not available.
What is the SMILES notation for CID 170842048?
The canonical SMILES for CID 170842048 is COC(C)CCOC(=O)/C=C\C(=O)[O-].COC(C)CCOC(=O)/C=C\C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 170842048?
The InChIKey is GUTCPQVLAHNWCI-VGKOASNMSA-L. The full InChI is InChI=1S/2C9H14O5.2C4H9.Sn/c2*1-7(13-2)5-6-14-9(12)4-3-8(10)11;2*1-3-4-2;/h2*3-4,7H,5-6H2,1-2H3,(H,10,11);2*1,3-4H2,2H3;/q;;;;+2/p-2/b2*4-3-;;;.
What are the key properties of CID 170842048?
CID 170842048 has a molecular weight of 635.34 g/mol, XLogP of 1.38, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842048 is sourced from PubChem (CID 170842048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).