CID 91242813

C10H17B2O8P — CID 91242813

IUPAC—
SMILES[B]C1CC(OP(=O)(O)OCC2CC(O)C([B])O2)C(CO)O1
InChIInChI=1S/C10H17B2O8P/c11-9-2-7(8(3-13)19-9)20-21(15,16)17-4-5-1-6(14)10(12)18-5/h5-10,13-14H,1-4H2,(H,15,16)
InChIKeyNMUXXWHRDGTXQE-UHFFFAOYSA-N
MW317.84 g/mol
LogP-1.59
Rot. Bonds6

About CID 91242813

CID 91242813 (PubChem CID 91242813) has the molecular formula C10H17B2O8P and a molecular weight of 317.84 g/mol.

Molecular Properties

Compound NameCID 91242813
PubChem CID91242813
Molecular FormulaC10H17B2O8P
Molecular Weight317.84 g/mol
Exact Mass318.08
IUPAC Name—
SMILES[B]C1CC(OP(=O)(O)OCC2CC(O)C([B])O2)C(CO)O1
InChIInChI=1S/C10H17B2O8P/c11-9-2-7(8(3-13)19-9)20-21(15,16)17-4-5-1-6(14)10(12)18-5/h5-10,13-14H,1-4H2,(H,15,16)
InChIKeyNMUXXWHRDGTXQE-UHFFFAOYSA-N
XLogP-1.59
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 5-1.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 91242813?
The IUPAC name of CID 91242813 (CID 91242813) is not available.
What is the SMILES notation for CID 91242813?
The canonical SMILES for CID 91242813 is [B]C1CC(OP(=O)(O)OCC2CC(O)C([B])O2)C(CO)O1.
What is the InChIKey of CID 91242813?
The InChIKey is NMUXXWHRDGTXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17B2O8P/c11-9-2-7(8(3-13)19-9)20-21(15,16)17-4-5-1-6(14)10(12)18-5/h5-10,13-14H,1-4H2,(H,15,16).
What are the key properties of CID 91242813?
CID 91242813 has a molecular weight of 317.84 g/mol, XLogP of -1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91242813 is sourced from PubChem (CID 91242813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).