[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid

C6H13BO8 — CID 91548997

IUPAC[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid
SMILESOB(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H13BO8/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h1-6,8-14H/t1?,2-,3+,4+,5-,6?
InChIKeyMNMLULBCFQZNSE-UYSNGIAKSA-N
MW223.97 g/mol
LogP-4.84
Rot. Bonds2

About [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid

[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid (PubChem CID 91548997) has the molecular formula C6H13BO8 and a molecular weight of 223.97 g/mol. Its IUPAC name is [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid.

Molecular Properties

Compound Name[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid
PubChem CID91548997
Molecular FormulaC6H13BO8
Molecular Weight223.97 g/mol
Exact Mass224.07
IUPAC Name[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid
SMILESOB(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
InChIInChI=1S/C6H13BO8/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h1-6,8-14H/t1?,2-,3+,4+,5-,6?
InChIKeyMNMLULBCFQZNSE-UYSNGIAKSA-N
XLogP-4.84
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500223.97
LogP ≤ 5-4.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,4R,5R)-6-aminooxycyclohexane-1,2,3,4,5-pentol
CID 91387854
(1S,2S,4S,5S)-6-methoxycyclohexane-1,2,3,4,5-pentol
CID 7020271
(1S,2S,4R,5S)-6-silyloxycyclohexane-1,2,3,4,5-pentol
CID 173358327
cyclodecyloxyboronic acid
CID 57131416
(1R,3R,4R,6S)-4,5,6-trimethoxycyclohexane-1,2,3-triol
CID 68728955
(1R,2R,4S,5R)-6-(4-hydroxybutoxy)cyclohexane-1,2,3,4,5-pentol
CID 90887918
(1R,2S,4R,5S)-6-(trideuteriomethoxy)cyclohexane-1,2,3,4,5-pentol
CID 169443752
(1S,2R,4S,5R)-6-[(2S,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2S,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-[(2R,3S,5R,6S)-2,3,5,6-tetrahydroxycyclohexyl]oxycyclohexyl]oxycyclohexyl]oxycyclohexane-1,2,3,4,5-pentol
CID 139212358
(1S,2R,4S,5R)-6-(trifluoromethoxy)cyclohexane-1,2,3,4,5-pentol
CID 68595246
[(2S,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hydrogen phosphate
CID 101490616
(2,3,4,5,6-pentahydroxycyclohexyl) acetate
CID 19814832
(1S,2S,4R,5S)-6-dihydroxyphosphinothioyloxycyclohexane-1,2,3,4,5-pentol
CID 14860413

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid?
The IUPAC name of [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid (CID 91548997) is [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid.
What is the SMILES notation for [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid?
The canonical SMILES for [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid is OB(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid?
The InChIKey is MNMLULBCFQZNSE-UYSNGIAKSA-N. The full InChI is InChI=1S/C6H13BO8/c8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h1-6,8-14H/t1?,2-,3+,4+,5-,6?.
What are the key properties of [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid?
[(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid has a molecular weight of 223.97 g/mol, XLogP of -4.84, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyboronic acid is sourced from PubChem (CID 91548997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).