CID 157394742

C8H18B3O4 — CID 157394742

IUPAC—
SMILESC[C@@H]1COC[C@H](CO)[C@H](O)C1O.[BH][B][BH]
InChIInChI=1S/C8H16O4.B3H2/c1-5-3-12-4-6(2-9)8(11)7(5)10;1-3-2/h5-11H,2-4H2,1H3;1-2H/t5-,6+,7?,8+;/m1./s1
InChIKeyRIEHTXLYFUZGME-FEBDLDCHSA-N
MW210.66 g/mol
LogP-2.69
Rot. Bonds1

About CID 157394742

CID 157394742 (PubChem CID 157394742) has the molecular formula C8H18B3O4 and a molecular weight of 210.66 g/mol.

Molecular Properties

Compound NameCID 157394742
PubChem CID157394742
Molecular FormulaC8H18B3O4
Molecular Weight210.66 g/mol
Exact Mass211.15
IUPAC Name—
SMILESC[C@@H]1COC[C@H](CO)[C@H](O)C1O.[BH][B][BH]
InChIInChI=1S/C8H16O4.B3H2/c1-5-3-12-4-6(2-9)8(11)7(5)10;1-3-2/h5-11H,2-4H2,1H3;1-2H/t5-,6+,7?,8+;/m1./s1
InChIKeyRIEHTXLYFUZGME-FEBDLDCHSA-N
XLogP-2.69
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 5-2.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyloxolan-3-yl)methanol
CID 53402099
[(3R,4S)-4-methyloxolan-3-yl]methanol
CID 95165244
(3R,4R,5S,6R,7S)-7-(hydroxymethyl)oxocane-3,4,5,6-tetrol
CID 7784271
3-amino-6-(hydroxymethyl)oxepane-4,5-diol
CID 146664053
3-ethyl-5-methyloxan-4-ol
CID 59103761
(2S,3S,4R,5R)-5-(hydroxymethyl)oxane-2,3,4-triol
CID 175738695
(2R,3S,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 89082502
(1R,2S,3R,4R,6S)-4-(hydroxymethyl)-6-methylcyclohexane-1,2,3-triol
CID 159801457
(2R,3R,4R)-4-(hydroxymethyl)oxolane-2,3-diol
CID 156614302
[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-methyloxane-3,4-diol
CID 142842456
[(3R,4S)-4-aminooxolan-3-yl]methanol
CID 131463106

Frequently Asked Questions

What is the IUPAC name of CID 157394742?
The IUPAC name of CID 157394742 (CID 157394742) is not available.
What is the SMILES notation for CID 157394742?
The canonical SMILES for CID 157394742 is C[C@@H]1COC[C@H](CO)[C@H](O)C1O.[BH][B][BH].
What is the InChIKey of CID 157394742?
The InChIKey is RIEHTXLYFUZGME-FEBDLDCHSA-N. The full InChI is InChI=1S/C8H16O4.B3H2/c1-5-3-12-4-6(2-9)8(11)7(5)10;1-3-2/h5-11H,2-4H2,1H3;1-2H/t5-,6+,7?,8+;/m1./s1.
What are the key properties of CID 157394742?
CID 157394742 has a molecular weight of 210.66 g/mol, XLogP of -2.69, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157394742 is sourced from PubChem (CID 157394742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).