(1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

C18H28BNO6 — CID 123778935

IUPAC(1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESC[C@@H]1C2C[C@@H](CC1[N@+]13CC(=O)C(C1)C(=O)O[B-]3(O)C1O[C@H]1CO)C2(C)C
InChIInChI=1S/C18H28BNO6/c1-9-12-4-10(18(12,2)3)5-13(9)20-6-11(14(22)7-20)17(23)26-19(20,24)16-15(8-21)25-16/h9-13,15-16,21,24H,4-8H2,1-3H3/t9-,10+,11?,12?,13?,15+,16?,19?,20-/m1/s1
InChIKeyBKQJEGPPJOZWOY-YFZATEPXSA-N
MW365.24 g/mol
LogP-0.14
Rot. Bonds3

About (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

(1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (PubChem CID 123778935) has the molecular formula C18H28BNO6 and a molecular weight of 365.24 g/mol. Its IUPAC name is (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

Molecular Properties

Compound Name(1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
PubChem CID123778935
Molecular FormulaC18H28BNO6
Molecular Weight365.24 g/mol
Exact Mass365.20
IUPAC Name(1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESC[C@@H]1C2C[C@@H](CC1[N@+]13CC(=O)C(C1)C(=O)O[B-]3(O)C1O[C@H]1CO)C2(C)C
InChIInChI=1S/C18H28BNO6/c1-9-12-4-10(18(12,2)3)5-13(9)20-6-11(14(22)7-20)17(23)26-19(20,24)16-15(8-21)25-16/h9-13,15-16,21,24H,4-8H2,1-3H3/t9-,10+,11?,12?,13?,15+,16?,19?,20-/m1/s1
InChIKeyBKQJEGPPJOZWOY-YFZATEPXSA-N
XLogP-0.14
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The IUPAC name of (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (CID 123778935) is (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.
What is the SMILES notation for (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The canonical SMILES for (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is C[C@@H]1C2C[C@@H](CC1[N@+]13CC(=O)C(C1)C(=O)O[B-]3(O)C1O[C@H]1CO)C2(C)C.
What is the InChIKey of (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The InChIKey is BKQJEGPPJOZWOY-YFZATEPXSA-N. The full InChI is InChI=1S/C18H28BNO6/c1-9-12-4-10(18(12,2)3)5-13(9)20-6-11(14(22)7-20)17(23)26-19(20,24)16-15(8-21)25-16/h9-13,15-16,21,24H,4-8H2,1-3H3/t9-,10+,11?,12?,13?,15+,16?,19?,20-/m1/s1.
What are the key properties of (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
(1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione has a molecular weight of 365.24 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-hydroxy-2-[(3S)-3-(hydroxymethyl)oxiran-2-yl]-1-[(2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is sourced from PubChem (CID 123778935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).