(7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione

C16H22BNO6 — CID 59879361

IUPAC(7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione
SMILESCB(ON)C1COC(=O)[C@H](Cc2ccccc2)C(O)[C@H](C)OC1=O
InChIInChI=1S/C16H22BNO6/c1-10-14(19)12(8-11-6-4-3-5-7-11)15(20)22-9-13(16(21)23-10)17(2)24-18/h3-7,10,12-14,19H,8-9,18H2,1-2H3/t10-,12+,13?,14?/m0/s1
InChIKeyGHUAVUAVDSWYEU-WHNWWWKISA-N
MW335.17 g/mol
LogP0.58
Rot. Bonds4

About (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione

(7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione (PubChem CID 59879361) has the molecular formula C16H22BNO6 and a molecular weight of 335.17 g/mol. Its IUPAC name is (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione.

Molecular Properties

Compound Name(7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione
PubChem CID59879361
Molecular FormulaC16H22BNO6
Molecular Weight335.17 g/mol
Exact Mass335.15
IUPAC Name(7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione
SMILESCB(ON)C1COC(=O)[C@H](Cc2ccccc2)C(O)[C@H](C)OC1=O
InChIInChI=1S/C16H22BNO6/c1-10-14(19)12(8-11-6-4-3-5-7-11)15(20)22-9-13(16(21)23-10)17(2)24-18/h3-7,10,12-14,19H,8-9,18H2,1-2H3/t10-,12+,13?,14?/m0/s1
InChIKeyGHUAVUAVDSWYEU-WHNWWWKISA-N
XLogP0.58
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

N-(7-benzyl-8-hydroxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl)-3-hydroxy-4-methoxypyridine-2-carboxamide
CID 20798330
(3S,4R)-4-benzyl-5-oxooxolane-3-carboxylic acid
CID 102287294
(3R,4S)-3,4-dibenzyloxolan-2-one
CID 14546898
ethyl (3S,4S)-4-benzyl-5-oxooxolane-3-carboxylate
CID 102287301
tert-butyl N-[(3S,7R,8R,9S)-7-benzyl-8-[tert-butyl(dimethyl)silyl]oxy-9-methyl-2,6-dioxo-1,5-dioxonan-3-yl]carbamate
CID 10984001
(4S)-3-benzyl-4-propan-2-yloxolan-2-one
CID 58743247
[8-benzyl-6-methyl-4,9-dioxo-3-(propan-2-yloxycarbonylamino)-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123815894
(3S,4S,5S)-4-hydroxy-5-methyl-3-(11-phenylundecyl)oxolan-2-one
CID 102003035
4-benzyl-3-methyloxolan-2-one
CID 86193814
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
[(6S,8R)-8-benzyl-3-[(3-hydroxy-4-methoxypyridine-2-carbonyl)amino]-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl] benzoate
CID 59879371
(3R,4S)-3-benzyl-4-(bromomethyl)oxetan-2-one
CID 10467527

Frequently Asked Questions

What is the IUPAC name of (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione?
The IUPAC name of (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione (CID 59879361) is (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione.
What is the SMILES notation for (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione?
The canonical SMILES for (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione is CB(ON)C1COC(=O)[C@H](Cc2ccccc2)C(O)[C@H](C)OC1=O.
What is the InChIKey of (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione?
The InChIKey is GHUAVUAVDSWYEU-WHNWWWKISA-N. The full InChI is InChI=1S/C16H22BNO6/c1-10-14(19)12(8-11-6-4-3-5-7-11)15(20)22-9-13(16(21)23-10)17(2)24-18/h3-7,10,12-14,19H,8-9,18H2,1-2H3/t10-,12+,13?,14?/m0/s1.
What are the key properties of (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione?
(7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione has a molecular weight of 335.17 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,9S)-3-[aminooxy(methyl)boranyl]-7-benzyl-8-hydroxy-9-methyl-1,5-dioxonane-2,6-dione is sourced from PubChem (CID 59879361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).