CID 176697532

C13H17BNO7 — CID 176697532

IUPAC—
SMILES[BH]Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(N)c1
InChIInChI=1S/C13H17BNO7/c14-4-5-1-2-7(6(15)3-5)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-3,8-11,13-14,16-18H,4,15H2,(H,19,20)/t8-,9-,10+,11-,13?/m0/s1
InChIKeyNQUHNJLESKONHZ-NJMOVEGISA-N
MW310.09 g/mol
LogP-2.06
Rot. Bonds4

About CID 176697532

CID 176697532 (PubChem CID 176697532) has the molecular formula C13H17BNO7 and a molecular weight of 310.09 g/mol.

Molecular Properties

Compound NameCID 176697532
PubChem CID176697532
Molecular FormulaC13H17BNO7
Molecular Weight310.09 g/mol
Exact Mass310.11
IUPAC Name—
SMILES[BH]Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(N)c1
InChIInChI=1S/C13H17BNO7/c14-4-5-1-2-7(6(15)3-5)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-3,8-11,13-14,16-18H,4,15H2,(H,19,20)/t8-,9-,10+,11-,13?/m0/s1
InChIKeyNQUHNJLESKONHZ-NJMOVEGISA-N
XLogP-2.06
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.09
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(2-hydroxyethyl)phenoxy]oxane-2-carboxylic acid
CID 102186808
(3S,6R)-6-[2-amino-4-(hydroxymethyl)phenoxy]-3,4-dihydroxyoxane-2-carboxylic acid
CID 142543305
(2S,3S,4S,5R,6S)-6-[2-acetyl-4-(hydroxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 167248356
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108
(2S,3S,4S,5R,6S)-6-[4-[4-[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]-2,3-dimethylbutyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381673
(2S,3S,4S,5R,6S)-6-[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 90381463
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxyethyl)-2-(trideuteriomethoxy)phenoxy]oxane-2-carboxylic acid
CID 162641362
6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131831705
(2S,4S,5R,6S)-6-(4-ethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 172602441
3,4,5-trihydroxy-6-[4-[4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]oxane-2-carboxylic acid
CID 123880444

Frequently Asked Questions

What is the IUPAC name of CID 176697532?
The IUPAC name of CID 176697532 (CID 176697532) is not available.
What is the SMILES notation for CID 176697532?
The canonical SMILES for CID 176697532 is [BH]Cc1ccc(OC2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(N)c1.
What is the InChIKey of CID 176697532?
The InChIKey is NQUHNJLESKONHZ-NJMOVEGISA-N. The full InChI is InChI=1S/C13H17BNO7/c14-4-5-1-2-7(6(15)3-5)21-13-10(18)8(16)9(17)11(22-13)12(19)20/h1-3,8-11,13-14,16-18H,4,15H2,(H,19,20)/t8-,9-,10+,11-,13?/m0/s1.
What are the key properties of CID 176697532?
CID 176697532 has a molecular weight of 310.09 g/mol, XLogP of -2.06, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176697532 is sourced from PubChem (CID 176697532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).