1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

C23H30BNO5 — CID 123441992

IUPAC1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESCC1(C)C2C[C@H]1CCC2C[N+]12CC(=O)C(C1)C(=O)O[B-]2(O)C1OC1c1ccccc1
InChIInChI=1S/C23H30BNO5/c1-23(2)16-9-8-15(18(23)10-16)11-25-12-17(19(26)13-25)22(27)30-24(25,28)21-20(29-21)14-6-4-3-5-7-14/h3-7,15-18,20-21,28H,8-13H2,1-2H3/t15?,16-,17?,18?,20?,21?,24?,25?/m1/s1
InChIKeyORNZDROLELJQKP-RQWZNHMJSA-N
MW411.31 g/mol
LogP2.24
Rot. Bonds4

About 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione

1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (PubChem CID 123441992) has the molecular formula C23H30BNO5 and a molecular weight of 411.31 g/mol. Its IUPAC name is 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.

Molecular Properties

Compound Name1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
PubChem CID123441992
Molecular FormulaC23H30BNO5
Molecular Weight411.31 g/mol
Exact Mass411.22
IUPAC Name1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione
SMILESCC1(C)C2C[C@H]1CCC2C[N+]12CC(=O)C(C1)C(=O)O[B-]2(O)C1OC1c1ccccc1
InChIInChI=1S/C23H30BNO5/c1-23(2)16-9-8-15(18(23)10-16)11-25-12-17(19(26)13-25)22(27)30-24(25,28)21-20(29-21)14-6-4-3-5-7-14/h3-7,15-18,20-21,28H,8-13H2,1-2H3/t15?,16-,17?,18?,20?,21?,24?,25?/m1/s1
InChIKeyORNZDROLELJQKP-RQWZNHMJSA-N
XLogP2.24
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The IUPAC name of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione (CID 123441992) is 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione.
What is the SMILES notation for 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The canonical SMILES for 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is CC1(C)C2C[C@H]1CCC2C[N+]12CC(=O)C(C1)C(=O)O[B-]2(O)C1OC1c1ccccc1.
What is the InChIKey of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
The InChIKey is ORNZDROLELJQKP-RQWZNHMJSA-N. The full InChI is InChI=1S/C23H30BNO5/c1-23(2)16-9-8-15(18(23)10-16)11-25-12-17(19(26)13-25)22(27)30-24(25,28)21-20(29-21)14-6-4-3-5-7-14/h3-7,15-18,20-21,28H,8-13H2,1-2H3/t15?,16-,17?,18?,20?,21?,24?,25?/m1/s1.
What are the key properties of 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione?
1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-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, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-2-hydroxy-2-(3-phenyloxiran-2-yl)-3-oxa-1-azonia-2-boranuidabicyclo[3.2.1]octane-4,6-dione is sourced from PubChem (CID 123441992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).