CID 58545492

C6H11BO2 — CID 58545492

IUPAC—
SMILES[B][C@H]1O[C@H](C)C(C)C1O
InChIInChI=1S/C6H11BO2/c1-3-4(2)9-6(7)5(3)8/h3-6,8H,1-2H3/t3?,4-,5?,6+/m1/s1
InChIKeyAUNZEWSBQFRMEY-IJBOSRHISA-N
MW125.96 g/mol
LogP-0.10
Rot. Bonds

About CID 58545492

CID 58545492 (PubChem CID 58545492) has the molecular formula C6H11BO2 and a molecular weight of 125.96 g/mol.

Molecular Properties

Compound NameCID 58545492
PubChem CID58545492
Molecular FormulaC6H11BO2
Molecular Weight125.96 g/mol
Exact Mass126.09
IUPAC Name—
SMILES[B][C@H]1O[C@H](C)C(C)C1O
InChIInChI=1S/C6H11BO2/c1-3-4(2)9-6(7)5(3)8/h3-6,8H,1-2H3/t3?,4-,5?,6+/m1/s1
InChIKeyAUNZEWSBQFRMEY-IJBOSRHISA-N
XLogP-0.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.96
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 58870598
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(5R)-3,5,6-trimethyloxane-2,4-diol
CID 59897700
(2R,3R,5S)-2,6-dimethyloxane-3,4,5-triol
CID 90181496
CID 147807924
CID 147807924
CID 90129061
CID 90129061
(5R)-2,3,4,5,6-pentamethyloxane
CID 59269885
(3R,4R)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 121426281
(2R,3S,4S,5S)-2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 122527518
2-(hydroxymethyl)-3,5,6-trimethyloxan-4-ol
CID 22983061
(3S,4S,5S,6R)-2-methoxy-3,5,6-trimethyloxan-4-ol
CID 21122764
ethane;2-(hydroxymethyl)-5,6-dimethyloxane-3,4-diol
CID 144927729

Frequently Asked Questions

What is the IUPAC name of CID 58545492?
The IUPAC name of CID 58545492 (CID 58545492) is not available.
What is the SMILES notation for CID 58545492?
The canonical SMILES for CID 58545492 is [B][C@H]1O[C@H](C)C(C)C1O.
What is the InChIKey of CID 58545492?
The InChIKey is AUNZEWSBQFRMEY-IJBOSRHISA-N. The full InChI is InChI=1S/C6H11BO2/c1-3-4(2)9-6(7)5(3)8/h3-6,8H,1-2H3/t3?,4-,5?,6+/m1/s1.
What are the key properties of CID 58545492?
CID 58545492 has a molecular weight of 125.96 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58545492 is sourced from PubChem (CID 58545492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).