CID 58112494

C7H13BO3 — CID 58112494

IUPAC—
SMILES[2H]OC[C@H]1O[C@@H]([B])[C@@H](C)C1OC
InChIInChI=1S/C7H13BO3/c1-4-6(10-2)5(3-9)11-7(4)8/h4-7,9H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1/i9D
InChIKeyDZZXTJXISMVQQK-BOLQIZKXSA-N
MW157.00 g/mol
LogP-0.48
Rot. Bonds3

About CID 58112494

CID 58112494 (PubChem CID 58112494) has the molecular formula C7H13BO3 and a molecular weight of 157.00 g/mol.

Molecular Properties

Compound NameCID 58112494
PubChem CID58112494
Molecular FormulaC7H13BO3
Molecular Weight157.00 g/mol
Exact Mass157.10
IUPAC Name—
SMILES[2H]OC[C@H]1O[C@@H]([B])[C@@H](C)C1OC
InChIInChI=1S/C7H13BO3/c1-4-6(10-2)5(3-9)11-7(4)8/h4-7,9H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1/i9D
InChIKeyDZZXTJXISMVQQK-BOLQIZKXSA-N
XLogP-0.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.00
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]methanol
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CID 21348493
CID 21348493
CID 178016458
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CID 20782811
CID 20782811
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CID 23401540
CID 23401540
(2R,3R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 149339632
(4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 122579164
(2S,3R,4S,5R)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-ol
CID 131205336

Frequently Asked Questions

What is the IUPAC name of CID 58112494?
The IUPAC name of CID 58112494 (CID 58112494) is not available.
What is the SMILES notation for CID 58112494?
The canonical SMILES for CID 58112494 is [2H]OC[C@H]1O[C@@H]([B])[C@@H](C)C1OC.
What is the InChIKey of CID 58112494?
The InChIKey is DZZXTJXISMVQQK-BOLQIZKXSA-N. The full InChI is InChI=1S/C7H13BO3/c1-4-6(10-2)5(3-9)11-7(4)8/h4-7,9H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1/i9D.
What are the key properties of CID 58112494?
CID 58112494 has a molecular weight of 157.00 g/mol, XLogP of -0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58112494 is sourced from PubChem (CID 58112494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).