1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

C22H28BNO5 — CID 56590596

IUPAC1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1[N+]13CC(=O)O[B-]1([C@@H]1O[C@H]1c1ccccc1)OC(=O)C3)C2(C)C
InChIInChI=1S/C22H28BNO5/c1-13-16-9-15(22(16,2)3)10-17(13)24-11-18(25)28-23(24,29-19(26)12-24)21-20(27-21)14-7-5-4-6-8-14/h4-8,13,15-17,20-21H,9-12H2,1-3H3/t13-,15+,16-,17-,20+,21-,23?,24?/m1/s1
InChIKeyCXFAUCUIYVIERU-UKJRAGRISA-N
MW397.28 g/mol
LogP2.61
Rot. Bonds3

About 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione

1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (PubChem CID 56590596) has the molecular formula C22H28BNO5 and a molecular weight of 397.28 g/mol. Its IUPAC name is 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.

Molecular Properties

Compound Name1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
PubChem CID56590596
Molecular FormulaC22H28BNO5
Molecular Weight397.28 g/mol
Exact Mass397.21
IUPAC Name1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1[N+]13CC(=O)O[B-]1([C@@H]1O[C@H]1c1ccccc1)OC(=O)C3)C2(C)C
InChIInChI=1S/C22H28BNO5/c1-13-16-9-15(22(16,2)3)10-17(13)24-11-18(25)28-23(24,29-19(26)12-24)21-20(27-21)14-7-5-4-6-8-14/h4-8,13,15-17,20-21H,9-12H2,1-3H3/t13-,15+,16-,17-,20+,21-,23?,24?/m1/s1
InChIKeyCXFAUCUIYVIERU-UKJRAGRISA-N
XLogP2.61
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The IUPAC name of 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione (CID 56590596) is 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione.
What is the SMILES notation for 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The canonical SMILES for 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is C[C@@H]1[C@H]2C[C@@H](C[C@H]1[N+]13CC(=O)O[B-]1([C@@H]1O[C@H]1c1ccccc1)OC(=O)C3)C2(C)C.
What is the InChIKey of 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
The InChIKey is CXFAUCUIYVIERU-UKJRAGRISA-N. The full InChI is InChI=1S/C22H28BNO5/c1-13-16-9-15(22(16,2)3)10-17(13)24-11-18(25)28-23(24,29-19(26)12-24)21-20(27-21)14-7-5-4-6-8-14/h4-8,13,15-17,20-21H,9-12H2,1-3H3/t13-,15+,16-,17-,20+,21-,23?,24?/m1/s1.
What are the key properties of 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione?
1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione has a molecular weight of 397.28 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-3-phenyloxiran-2-yl]-5-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octane-3,7-dione is sourced from PubChem (CID 56590596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).