CID 174083964

C13H17BO9 — CID 174083964

IUPAC—
SMILES[B][C@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H17BO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8?,9-,10+,11-,12-/m0/s1
InChIKeyYRIDWZVSVQHELS-YAXHFPQCSA-N
MW328.08 g/mol
LogP-1.15
Rot. Bonds4

About CID 174083964

CID 174083964 (PubChem CID 174083964) has the molecular formula C13H17BO9 and a molecular weight of 328.08 g/mol.

Molecular Properties

Compound NameCID 174083964
PubChem CID174083964
Molecular FormulaC13H17BO9
Molecular Weight328.08 g/mol
Exact Mass328.10
IUPAC Name—
SMILES[B][C@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C13H17BO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8?,9-,10+,11-,12-/m0/s1
InChIKeyYRIDWZVSVQHELS-YAXHFPQCSA-N
XLogP-1.15
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 5-1.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174083964?
The IUPAC name of CID 174083964 (CID 174083964) is not available.
What is the SMILES notation for CID 174083964?
The canonical SMILES for CID 174083964 is [B][C@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of CID 174083964?
The InChIKey is YRIDWZVSVQHELS-YAXHFPQCSA-N. The full InChI is InChI=1S/C13H17BO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8?,9-,10+,11-,12-/m0/s1.
What are the key properties of CID 174083964?
CID 174083964 has a molecular weight of 328.08 g/mol, XLogP of -1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174083964 is sourced from PubChem (CID 174083964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).