CID 173004565

C18H24BO21 — CID 173004565

IUPAC—
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[B]
InChIInChI=1S/3C6H8O7.B/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
InChIKeyXJKXETLEYRPXPU-UHFFFAOYSA-N
MW587.18 g/mol
LogP-4.13
Rot. Bonds15

About CID 173004565

CID 173004565 (PubChem CID 173004565) has the molecular formula C18H24BO21 and a molecular weight of 587.18 g/mol.

Molecular Properties

Compound NameCID 173004565
PubChem CID173004565
Molecular FormulaC18H24BO21
Molecular Weight587.18 g/mol
Exact Mass587.09
IUPAC Name—
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[B]
InChIInChI=1S/3C6H8O7.B/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);
InChIKeyXJKXETLEYRPXPU-UHFFFAOYSA-N
XLogP-4.13
TPSA396.39 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.18
LogP ≤ 5-4.13
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173004565?
The IUPAC name of CID 173004565 (CID 173004565) is not available.
What is the SMILES notation for CID 173004565?
The canonical SMILES for CID 173004565 is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[B].
What is the InChIKey of CID 173004565?
The InChIKey is XJKXETLEYRPXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H8O7.B/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);.
What are the key properties of CID 173004565?
CID 173004565 has a molecular weight of 587.18 g/mol, XLogP of -4.13, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173004565 is sourced from PubChem (CID 173004565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).