CID 173408230

C28H24O16Si — CID 173408230

IUPAC—
SMILESO=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.[Si]
InChIInChI=1S/4C7H6O4.Si/c4*8-5-3-1-2-4-6(5)11-7(9)10;/h4*1-4,8H,(H,9,10);
InChIKeyNILBZAMLJGDTIH-UHFFFAOYSA-N
MW644.57 g/mol
LogP5.42
Rot. Bonds4

About CID 173408230

CID 173408230 (PubChem CID 173408230) has the molecular formula C28H24O16Si and a molecular weight of 644.57 g/mol.

Molecular Properties

Compound NameCID 173408230
PubChem CID173408230
Molecular FormulaC28H24O16Si
Molecular Weight644.57 g/mol
Exact Mass644.08
IUPAC Name—
SMILESO=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.[Si]
InChIInChI=1S/4C7H6O4.Si/c4*8-5-3-1-2-4-6(5)11-7(9)10;/h4*1-4,8H,(H,9,10);
InChIKeyNILBZAMLJGDTIH-UHFFFAOYSA-N
XLogP5.42
TPSA267.04 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500644.57
LogP ≤ 55.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyoxy-6-hydroxybenzoic acid
CID 18430416
2-methoxyphenol;oxalic acid
CID 162319729
biphenylen-1-yl hydrogen carbonate
CID 174719796
(2-hydroxyphenyl) 2-hydroxyacetate
CID 54356800
(2-hydroxyphenyl) 2-phenylacetate
CID 91699546
(2-carbamoylphenyl) hydrogen carbonate
CID 91199327
(2-sulfooxyphenyl) hydrogen carbonate
CID 70118698
2-carboxyoxybenzenesulfonic acid
CID 18950115
(2-hydroxyphenyl) cyclopropanecarboxylate
CID 91694694
(2-hydroxyphenyl) 4-fluorobenzoate
CID 91711747
[4-(4-carboxyoxynaphthalen-1-yl)naphthalen-1-yl] hydrogen carbonate
CID 70395721
benzoic acid;(2-hydroxyphenyl) prop-2-enoate
CID 174625141

Frequently Asked Questions

What is the IUPAC name of CID 173408230?
The IUPAC name of CID 173408230 (CID 173408230) is not available.
What is the SMILES notation for CID 173408230?
The canonical SMILES for CID 173408230 is O=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.O=C(O)Oc1ccccc1O.[Si].
What is the InChIKey of CID 173408230?
The InChIKey is NILBZAMLJGDTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H6O4.Si/c4*8-5-3-1-2-4-6(5)11-7(9)10;/h4*1-4,8H,(H,9,10);.
What are the key properties of CID 173408230?
CID 173408230 has a molecular weight of 644.57 g/mol, XLogP of 5.42, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173408230 is sourced from PubChem (CID 173408230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).