CID 88964611

C16H17B2O6P — CID 88964611

IUPAC—
SMILES[B]c1cc(OCP(=O)(O)O)cc([B])c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C16H17B2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyBXWBHZIFSBZUDS-UHFFFAOYSA-N
MW357.90 g/mol
LogP1.41
Rot. Bonds6

About CID 88964611

CID 88964611 (PubChem CID 88964611) has the molecular formula C16H17B2O6P and a molecular weight of 357.90 g/mol.

Molecular Properties

Compound NameCID 88964611
PubChem CID88964611
Molecular FormulaC16H17B2O6P
Molecular Weight357.90 g/mol
Exact Mass358.09
IUPAC Name—
SMILES[B]c1cc(OCP(=O)(O)O)cc([B])c1Oc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C16H17B2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22)
InChIKeyBXWBHZIFSBZUDS-UHFFFAOYSA-N
XLogP1.41
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.90
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88964611?
The IUPAC name of CID 88964611 (CID 88964611) is not available.
What is the SMILES notation for CID 88964611?
The canonical SMILES for CID 88964611 is [B]c1cc(OCP(=O)(O)O)cc([B])c1Oc1ccc(O)c(C(C)C)c1.
What is the InChIKey of CID 88964611?
The InChIKey is BXWBHZIFSBZUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17B2O6P/c1-9(2)12-5-10(3-4-15(12)19)24-16-13(17)6-11(7-14(16)18)23-8-25(20,21)22/h3-7,9,19H,8H2,1-2H3,(H2,20,21,22).
What are the key properties of CID 88964611?
CID 88964611 has a molecular weight of 357.90 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88964611 is sourced from PubChem (CID 88964611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).