CID 70588806

C18H16NaO6 — CID 70588806

IUPAC—
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)ccc1O.[Na]
InChIInChI=1S/C18H16O6.Na/c1-23-17-10-12(3-9-16(17)20)2-8-15(19)13-4-6-14(7-5-13)24-11-18(21)22;/h2-10,20H,11H2,1H3,(H,21,22);/b8-2+;
InChIKeyDSJYBJQBVDEKDW-VOKCZWNHSA-N
MW351.31 g/mol
LogP2.38
Rot. Bonds7

About CID 70588806

CID 70588806 (PubChem CID 70588806) has the molecular formula C18H16NaO6 and a molecular weight of 351.31 g/mol.

Molecular Properties

Compound NameCID 70588806
PubChem CID70588806
Molecular FormulaC18H16NaO6
Molecular Weight351.31 g/mol
Exact Mass351.08
IUPAC Name—
SMILESCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)ccc1O.[Na]
InChIInChI=1S/C18H16O6.Na/c1-23-17-10-12(3-9-16(17)20)2-8-15(19)13-4-6-14(7-5-13)24-11-18(21)22;/h2-10,20H,11H2,1H3,(H,21,22);/b8-2+;
InChIKeyDSJYBJQBVDEKDW-VOKCZWNHSA-N
XLogP2.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 70588806?
The IUPAC name of CID 70588806 (CID 70588806) is not available.
What is the SMILES notation for CID 70588806?
The canonical SMILES for CID 70588806 is COc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)ccc1O.[Na].
What is the InChIKey of CID 70588806?
The InChIKey is DSJYBJQBVDEKDW-VOKCZWNHSA-N. The full InChI is InChI=1S/C18H16O6.Na/c1-23-17-10-12(3-9-16(17)20)2-8-15(19)13-4-6-14(7-5-13)24-11-18(21)22;/h2-10,20H,11H2,1H3,(H,21,22);/b8-2+;.
What are the key properties of CID 70588806?
CID 70588806 has a molecular weight of 351.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70588806 is sourced from PubChem (CID 70588806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).