CID 140772721

C6H11BO4 — CID 140772721

IUPAC—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](CO)[C@H]1O
InChIInChI=1S/C6H11BO4/c7-6-5(10)3(1-8)4(2-9)11-6/h3-6,8-10H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyJEHJRKDDCWRUSQ-KVTDHHQDSA-N
MW157.96 g/mol
LogP-2.16
Rot. Bonds2

About CID 140772721

CID 140772721 (PubChem CID 140772721) has the molecular formula C6H11BO4 and a molecular weight of 157.96 g/mol.

Molecular Properties

Compound NameCID 140772721
PubChem CID140772721
Molecular FormulaC6H11BO4
Molecular Weight157.96 g/mol
Exact Mass158.08
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CO)[C@@H](CO)[C@H]1O
InChIInChI=1S/C6H11BO4/c7-6-5(10)3(1-8)4(2-9)11-6/h3-6,8-10H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKeyJEHJRKDDCWRUSQ-KVTDHHQDSA-N
XLogP-2.16
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.96
LogP ≤ 5-2.16
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

(4R,5S)-4,5-bis(hydroxymethyl)-2-methyloxolan-3-ol
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(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
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(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
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(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
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(2S)-4-(hydroxymethyl)oxetane-2,3-diol
CID 130341188
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
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bismuthane;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
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Frequently Asked Questions

What is the IUPAC name of CID 140772721?
The IUPAC name of CID 140772721 (CID 140772721) is not available.
What is the SMILES notation for CID 140772721?
The canonical SMILES for CID 140772721 is [B][C@@H]1O[C@H](CO)[C@@H](CO)[C@H]1O.
What is the InChIKey of CID 140772721?
The InChIKey is JEHJRKDDCWRUSQ-KVTDHHQDSA-N. The full InChI is InChI=1S/C6H11BO4/c7-6-5(10)3(1-8)4(2-9)11-6/h3-6,8-10H,1-2H2/t3-,4-,5-,6-/m1/s1.
What are the key properties of CID 140772721?
CID 140772721 has a molecular weight of 157.96 g/mol, XLogP of -2.16, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140772721 is sourced from PubChem (CID 140772721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).