CID 161264357

C6H14B2O3 — CID 161264357

IUPAC—
SMILESC[C@H]1CC(O)[C@@H](CO)O1.[BH][BH]
InChIInChI=1S/C6H12O3.B2H2/c1-4-2-5(8)6(3-7)9-4;1-2/h4-8H,2-3H2,1H3;1-2H/t4-,5?,6+;/m0./s1
InChIKeyVCZAFHVFKLRUCG-RREKBYKESA-N
MW155.80 g/mol
LogP-1.78
Rot. Bonds1

About CID 161264357

CID 161264357 (PubChem CID 161264357) has the molecular formula C6H14B2O3 and a molecular weight of 155.80 g/mol.

Molecular Properties

Compound NameCID 161264357
PubChem CID161264357
Molecular FormulaC6H14B2O3
Molecular Weight155.80 g/mol
Exact Mass156.11
IUPAC Name—
SMILESC[C@H]1CC(O)[C@@H](CO)O1.[BH][BH]
InChIInChI=1S/C6H12O3.B2H2/c1-4-2-5(8)6(3-7)9-4;1-2/h4-8H,2-3H2,1H3;1-2H/t4-,5?,6+;/m0./s1
InChIKeyVCZAFHVFKLRUCG-RREKBYKESA-N
XLogP-1.78
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.80
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,5R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 59795765
(2R)-2-(hydroxymethyl)-5-methyloxolan-3-ol
CID 88979913
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
(2R,3S)-2-ethyl-5-methyloxolan-3-ol
CID 174181244
(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate
CID 91272276
(3S,5S)-2-(fluoromethyl)-5-methyloxolan-3-ol
CID 58758245
[(2S,3S,5S)-3-hydroxy-5-methyloxolan-2-yl]methyl-trimethylazanium
CID 102138015
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
[(2S,3R)-5-methyl-3-(trifluoromethyl)oxolan-2-yl]methanol
CID 88976400
(2R,3S,5S,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 27556866
(3R,6S)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 155780384
(2R,3R,5R,6R)-6-(hydroxymethyl)oxane-2,3,5-triol
CID 67701993

Frequently Asked Questions

What is the IUPAC name of CID 161264357?
The IUPAC name of CID 161264357 (CID 161264357) is not available.
What is the SMILES notation for CID 161264357?
The canonical SMILES for CID 161264357 is C[C@H]1CC(O)[C@@H](CO)O1.[BH][BH].
What is the InChIKey of CID 161264357?
The InChIKey is VCZAFHVFKLRUCG-RREKBYKESA-N. The full InChI is InChI=1S/C6H12O3.B2H2/c1-4-2-5(8)6(3-7)9-4;1-2/h4-8H,2-3H2,1H3;1-2H/t4-,5?,6+;/m0./s1.
What are the key properties of CID 161264357?
CID 161264357 has a molecular weight of 155.80 g/mol, XLogP of -1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161264357 is sourced from PubChem (CID 161264357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).