[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid

C6H14B2O10 — CID 90903100

IUPAC[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid
SMILESO=C(B(O)O)[C@@](O)(B(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H14B2O10/c9-1-2(10)3(11)4(12)6(14,8(17)18)5(13)7(15)16/h2-4,9-12,14-18H,1H2/t2-,3-,4+,6-/m1/s1
InChIKeyIAXNIPXFZXNSQG-KAQMDTKVSA-N
MW267.79 g/mol
LogP-6.61
Rot. Bonds7

About [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid

[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid (PubChem CID 90903100) has the molecular formula C6H14B2O10 and a molecular weight of 267.79 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid
PubChem CID90903100
Molecular FormulaC6H14B2O10
Molecular Weight267.79 g/mol
Exact Mass268.08
IUPAC Name[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid
SMILESO=C(B(O)O)[C@@](O)(B(O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H14B2O10/c9-1-2(10)3(11)4(12)6(14,8(17)18)5(13)7(15)16/h2-4,9-12,14-18H,1H2/t2-,3-,4+,6-/m1/s1
InChIKeyIAXNIPXFZXNSQG-KAQMDTKVSA-N
XLogP-6.61
TPSA199.14 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.79
LogP ≤ 5-6.61
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid with MolForge

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Related Compounds

[(2R,3R,4R)-1-borono-2,3,4,5-tetrahydroxy-1-oxopentan-2-yl]boronic acid
CID 123209169
2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
CID 173177630
(2S,3R,4R)-5,5,5-trifluoropentane-1,2,3,4-tetrol
CID 122371749
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-methylselanylhexanoyl chloride
CID 172712977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid?
The IUPAC name of [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid (CID 90903100) is [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid?
The canonical SMILES for [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid is O=C(B(O)O)[C@@](O)(B(O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid?
The InChIKey is IAXNIPXFZXNSQG-KAQMDTKVSA-N. The full InChI is InChI=1S/C6H14B2O10/c9-1-2(10)3(11)4(12)6(14,8(17)18)5(13)7(15)16/h2-4,9-12,14-18H,1H2/t2-,3-,4+,6-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid?
[(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid has a molecular weight of 267.79 g/mol, XLogP of -6.61, 7 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-borono-2,3,4,5,6-pentahydroxyhexanoyl]boronic acid is sourced from PubChem (CID 90903100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).