CID 66828495

C7H16BNO5P — CID 66828495

IUPAC—
SMILESCOC1O[C@H]([C@H](C)PN[B]O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H16BNO5P/c1-3(15-9-8-12)6-4(10)5(11)7(13-2)14-6/h3-7,9-12,15H,1-2H3/t3-,4-,5+,6+,7?/m0/s1
InChIKeyQOQXRYHQNICKDE-UISSTJQFSA-N
MW235.99 g/mol
LogP-1.82
Rot. Bonds5

About CID 66828495

CID 66828495 (PubChem CID 66828495) has the molecular formula C7H16BNO5P and a molecular weight of 235.99 g/mol.

Molecular Properties

Compound NameCID 66828495
PubChem CID66828495
Molecular FormulaC7H16BNO5P
Molecular Weight235.99 g/mol
Exact Mass236.09
IUPAC Name—
SMILESCOC1O[C@H]([C@H](C)PN[B]O)[C@@H](O)[C@H]1O
InChIInChI=1S/C7H16BNO5P/c1-3(15-9-8-12)6-4(10)5(11)7(13-2)14-6/h3-7,9-12,15H,1-2H3/t3-,4-,5+,6+,7?/m0/s1
InChIKeyQOQXRYHQNICKDE-UISSTJQFSA-N
XLogP-1.82
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.99
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4R,5S)-2,5-dimethoxyoxolane-3,4-diol
CID 99945935
(2R,3S,5S)-2-[(1S)-1,2-dihydroxyethyl]-5-methoxyoxolane-3,4-diol
CID 130444434
(2R,3S,4S,5R)-2-[(1R)-1,2-dihydroxyethyl]-6-methoxyoxane-3,4,5-triol
CID 18664777
5-methoxyoxolane-2,3,4-triol
CID 122494930
3-methoxy-6-propan-2-yloxane-2,4,5-triol
CID 170198927
[(2R)-2-hydroxy-2-[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]ethyl]phosphonic acid
CID 10782771
(2S,3R,4R,5S,6R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 12904923
(2R,3R,5S)-2-methoxy-6-methyloxane-3,4,5-triol
CID 155602482
(2R,5R)-2-methoxy-6-methyloxane-3,4,5-triol
CID 59892948
(2R,3R,4S,5R)-4-[(1R)-1-hydroxyethyl]-2,5-dimethoxyoxolan-3-ol
CID 130756914
methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
(2R)-2-methoxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58069229

Frequently Asked Questions

What is the IUPAC name of CID 66828495?
The IUPAC name of CID 66828495 (CID 66828495) is not available.
What is the SMILES notation for CID 66828495?
The canonical SMILES for CID 66828495 is COC1O[C@H]([C@H](C)PN[B]O)[C@@H](O)[C@H]1O.
What is the InChIKey of CID 66828495?
The InChIKey is QOQXRYHQNICKDE-UISSTJQFSA-N. The full InChI is InChI=1S/C7H16BNO5P/c1-3(15-9-8-12)6-4(10)5(11)7(13-2)14-6/h3-7,9-12,15H,1-2H3/t3-,4-,5+,6+,7?/m0/s1.
What are the key properties of CID 66828495?
CID 66828495 has a molecular weight of 235.99 g/mol, XLogP of -1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66828495 is sourced from PubChem (CID 66828495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).