CID 147040657

C7H16B2O4P- — CID 147040657

IUPAC—
SMILES[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1
InChIInChI=1S/C7H16B2O4P/c1-11-4-6-5(3-7(8)12-6)13-14(2,9)10/h5-7H,3-4H2,1-2,9H3/q-1/t5?,6-,7-,14?/m1/s1
InChIKeyJDKHOMITQVBKRX-VGDDXDMISA-N
MW216.80 g/mol
LogP-0.51
Rot. Bonds4

About CID 147040657

CID 147040657 (PubChem CID 147040657) has the molecular formula C7H16B2O4P- and a molecular weight of 216.80 g/mol.

Molecular Properties

Compound NameCID 147040657
PubChem CID147040657
Molecular FormulaC7H16B2O4P-
Molecular Weight216.80 g/mol
Exact Mass217.10
IUPAC Name—
SMILES[B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1
InChIInChI=1S/C7H16B2O4P/c1-11-4-6-5(3-7(8)12-6)13-14(2,9)10/h5-7H,3-4H2,1-2,9H3/q-1/t5?,6-,7-,14?/m1/s1
InChIKeyJDKHOMITQVBKRX-VGDDXDMISA-N
XLogP-0.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.80
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
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 147040657?
The IUPAC name of CID 147040657 (CID 147040657) is not available.
What is the SMILES notation for CID 147040657?
The canonical SMILES for CID 147040657 is [B][C@H]1CC(OP([BH3-])(C)=O)[C@@H](COC)O1.
What is the InChIKey of CID 147040657?
The InChIKey is JDKHOMITQVBKRX-VGDDXDMISA-N. The full InChI is InChI=1S/C7H16B2O4P/c1-11-4-6-5(3-7(8)12-6)13-14(2,9)10/h5-7H,3-4H2,1-2,9H3/q-1/t5?,6-,7-,14?/m1/s1.
What are the key properties of CID 147040657?
CID 147040657 has a molecular weight of 216.80 g/mol, XLogP of -0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147040657 is sourced from PubChem (CID 147040657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).