CID 59985924

C8H14BNO5 — CID 59985924

IUPAC—
SMILES[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C8H14BNO5/c1-3-6(12)7(15-9)5(8(13)14-3)10-4(2)11/h3,5-8,12-13H,1-2H3,(H,10,11)/t3-,5-,6+,7-,8+/m1/s1
InChIKeyVVDWWAHEJZDPRR-VDUCJHRSSA-N
MW215.01 g/mol
LogP-1.94
Rot. Bonds2

About CID 59985924

CID 59985924 (PubChem CID 59985924) has the molecular formula C8H14BNO5 and a molecular weight of 215.01 g/mol.

Molecular Properties

Compound NameCID 59985924
PubChem CID59985924
Molecular FormulaC8H14BNO5
Molecular Weight215.01 g/mol
Exact Mass215.10
IUPAC Name—
SMILES[B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1NC(C)=O
InChIInChI=1S/C8H14BNO5/c1-3-6(12)7(15-9)5(8(13)14-3)10-4(2)11/h3,5-8,12-13H,1-2H3,(H,10,11)/t3-,5-,6+,7-,8+/m1/s1
InChIKeyVVDWWAHEJZDPRR-VDUCJHRSSA-N
XLogP-1.94
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.01
LogP ≤ 5-1.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R,5R,6R)-2,4,5-trihydroxy-6-methyloxan-3-yl]acetamide
CID 156616201
N-[(2S,3R,4S,5R,6S)-5-acetamido-4,6-dihydroxy-2-methyloxan-3-yl]acetamide
CID 56927717
(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 91859184
N-[(2S,3R,5R)-3,5-dihydroxy-2,6-dimethyloxan-4-yl]acetamide
CID 59828190
N-[(2R,3S,4R,5S,6S)-5-amino-2,4-dihydroxy-6-methyloxan-3-yl]acetamide
CID 91851645
(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3S,4R,5S,6R)-5-acetamido-6-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-2-carboxy-4-hydroxyoxan-3-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
CID 171126764
N-[(2R,3R,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-methyl-6-[(3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]acetamide
CID 91846690
CID 158777269
CID 158777269
[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 156616040
N-[(2S,3S,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
CID 156615851
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
CID 10384317
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
CID 91860873

Frequently Asked Questions

What is the IUPAC name of CID 59985924?
The IUPAC name of CID 59985924 (CID 59985924) is not available.
What is the SMILES notation for CID 59985924?
The canonical SMILES for CID 59985924 is [B]O[C@H]1[C@@H](O)[C@@H](C)O[C@H](O)[C@@H]1NC(C)=O.
What is the InChIKey of CID 59985924?
The InChIKey is VVDWWAHEJZDPRR-VDUCJHRSSA-N. The full InChI is InChI=1S/C8H14BNO5/c1-3-6(12)7(15-9)5(8(13)14-3)10-4(2)11/h3,5-8,12-13H,1-2H3,(H,10,11)/t3-,5-,6+,7-,8+/m1/s1.
What are the key properties of CID 59985924?
CID 59985924 has a molecular weight of 215.01 g/mol, XLogP of -1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59985924 is sourced from PubChem (CID 59985924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).