(1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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

C23H30BNO5 — CID 123835679

IUPAC(1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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]1c1ccccc1)C2(C)C
InChIInChI=1S/C23H30BNO5/c1-13-17-9-15(23(17,2)3)10-18(13)25-11-16(19(26)12-25)22(27)30-24(25,28)21-20(29-21)14-7-5-4-6-8-14/h4-8,13,15-18,20-21,28H,9-12H2,1-3H3/t13-,15+,16?,17?,18?,20+,21?,24+,25-/m1/s1
InChIKeyZVJQGYHSHKCPHI-PPABLNOYSA-N
MW411.31 g/mol
LogP2.24
Rot. Bonds3

About (1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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 123835679) has the molecular formula C23H30BNO5 and a molecular weight of 411.31 g/mol. Its IUPAC name is (1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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 CID123835679
Molecular FormulaC23H30BNO5
Molecular Weight411.31 g/mol
Exact Mass411.22
IUPAC Name(1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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]1c1ccccc1)C2(C)C
InChIInChI=1S/C23H30BNO5/c1-13-17-9-15(23(17,2)3)10-18(13)25-11-16(19(26)12-25)22(27)30-24(25,28)21-20(29-21)14-7-5-4-6-8-14/h4-8,13,15-18,20-21,28H,9-12H2,1-3H3/t13-,15+,16?,17?,18?,20+,21?,24+,25-/m1/s1
InChIKeyZVJQGYHSHKCPHI-PPABLNOYSA-N
XLogP2.24
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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 123835679) is (1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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]1c1ccccc1)C2(C)C.
What is the InChIKey of (1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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 ZVJQGYHSHKCPHI-PPABLNOYSA-N. The full InChI is InChI=1S/C23H30BNO5/c1-13-17-9-15(23(17,2)3)10-18(13)25-11-16(19(26)12-25)22(27)30-24(25,28)21-20(29-21)14-7-5-4-6-8-14/h4-8,13,15-18,20-21,28H,9-12H2,1-3H3/t13-,15+,16?,17?,18?,20+,21?,24+,25-/m1/s1.
What are the key properties of (1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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 411.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-hydroxy-2-[(3S)-3-phenyloxiran-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 123835679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).