CID 158506441

C19H32B3FO11 — CID 158506441

IUPAC—
SMILES[B][C@@H]1C(=C)[C@H](CO)[C@@H](O)[C@@]1(C)O.[B][C@@H]1O[C@H](CO)[C@](C)(O)[C@H]1O.[B][C@@H]1O[C@](F)(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H13BO3.C6H11BO4.C5H8BFO4/c1-4-5(3-10)7(11)8(2,12)6(4)9;1-6(10)3(2-8)11-5(7)4(6)9;6-4-2(9)3(10)5(7,1-8)11-4/h5-7,10-12H,1,3H2,2H3;3-5,8-10H,2H2,1H3;2-4,8-10H,1H2/t5-,6+,7+,8-;3-,4+,5-,6+;2-,3+,4-,5-/m011/s1
InChIKeyPQFCIMBMZHNMDD-LLZCMDNNSA-N
MW487.89 g/mol
LogP-4.89
Rot. Bonds3

About CID 158506441

CID 158506441 (PubChem CID 158506441) has the molecular formula C19H32B3FO11 and a molecular weight of 487.89 g/mol.

Molecular Properties

Compound NameCID 158506441
PubChem CID158506441
Molecular FormulaC19H32B3FO11
Molecular Weight487.89 g/mol
Exact Mass488.22
IUPAC Name—
SMILES[B][C@@H]1C(=C)[C@H](CO)[C@@H](O)[C@@]1(C)O.[B][C@@H]1O[C@H](CO)[C@](C)(O)[C@H]1O.[B][C@@H]1O[C@](F)(CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H13BO3.C6H11BO4.C5H8BFO4/c1-4-5(3-10)7(11)8(2,12)6(4)9;1-6(10)3(2-8)11-5(7)4(6)9;6-4-2(9)3(10)5(7,1-8)11-4/h5-7,10-12H,1,3H2,2H3;3-5,8-10H,2H2,1H3;2-4,8-10H,1H2/t5-,6+,7+,8-;3-,4+,5-,6+;2-,3+,4-,5-/m011/s1
InChIKeyPQFCIMBMZHNMDD-LLZCMDNNSA-N
XLogP-4.89
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500487.89
LogP ≤ 5-4.89
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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(2S,4R,5R)-5-(hydroxymethyl)-2-methyloxolane-2,3,4-triol
CID 57267196
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6-(hydroxymethyl)-2-methyloxane-2,3,4,5-tetrol;methane
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Frequently Asked Questions

What is the IUPAC name of CID 158506441?
The IUPAC name of CID 158506441 (CID 158506441) is not available.
What is the SMILES notation for CID 158506441?
The canonical SMILES for CID 158506441 is [B][C@@H]1C(=C)[C@H](CO)[C@@H](O)[C@@]1(C)O.[B][C@@H]1O[C@H](CO)[C@](C)(O)[C@H]1O.[B][C@@H]1O[C@](F)(CO)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 158506441?
The InChIKey is PQFCIMBMZHNMDD-LLZCMDNNSA-N. The full InChI is InChI=1S/C8H13BO3.C6H11BO4.C5H8BFO4/c1-4-5(3-10)7(11)8(2,12)6(4)9;1-6(10)3(2-8)11-5(7)4(6)9;6-4-2(9)3(10)5(7,1-8)11-4/h5-7,10-12H,1,3H2,2H3;3-5,8-10H,2H2,1H3;2-4,8-10H,1H2/t5-,6+,7+,8-;3-,4+,5-,6+;2-,3+,4-,5-/m011/s1.
What are the key properties of CID 158506441?
CID 158506441 has a molecular weight of 487.89 g/mol, XLogP of -4.89, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158506441 is sourced from PubChem (CID 158506441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).