2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

C24H34BNO5 — CID 123491981

IUPAC2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESCC(=O)C[N+]1([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O[B-]1(O)[C@@H]1O[C@@]1(C)c1ccccc1
InChIInChI=1S/C24H34BNO5/c1-15(27)13-26(20-12-18-11-19(16(20)2)23(18,3)4)14-21(28)31-25(26,29)22-24(5,30-22)17-9-7-6-8-10-17/h6-10,16,18-20,22,29H,11-14H2,1-5H3/t16-,18+,19-,20-,22-,24+,25?,26?/m1/s1
InChIKeyWQVDBRCMBBMUGI-FUNZYABASA-N
MW427.35 g/mol
LogP2.80
Rot. Bonds5

About 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one

2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (PubChem CID 123491981) has the molecular formula C24H34BNO5 and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.

Molecular Properties

Compound Name2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
PubChem CID123491981
Molecular FormulaC24H34BNO5
Molecular Weight427.35 g/mol
Exact Mass427.25
IUPAC Name2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
SMILESCC(=O)C[N+]1([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O[B-]1(O)[C@@H]1O[C@@]1(C)c1ccccc1
InChIInChI=1S/C24H34BNO5/c1-15(27)13-26(20-12-18-11-19(16(20)2)23(18,3)4)14-21(28)31-25(26,29)22-24(5,30-22)17-9-7-6-8-10-17/h6-10,16,18-20,22,29H,11-14H2,1-5H3/t16-,18+,19-,20-,22-,24+,25?,26?/m1/s1
InChIKeyWQVDBRCMBBMUGI-FUNZYABASA-N
XLogP2.80
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The IUPAC name of 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one (CID 123491981) is 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one.
What is the SMILES notation for 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The canonical SMILES for 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is CC(=O)C[N+]1([C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)CC(=O)O[B-]1(O)[C@@H]1O[C@@]1(C)c1ccccc1.
What is the InChIKey of 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
The InChIKey is WQVDBRCMBBMUGI-FUNZYABASA-N. The full InChI is InChI=1S/C24H34BNO5/c1-15(27)13-26(20-12-18-11-19(16(20)2)23(18,3)4)14-21(28)31-25(26,29)22-24(5,30-22)17-9-7-6-8-10-17/h6-10,16,18-20,22,29H,11-14H2,1-5H3/t16-,18+,19-,20-,22-,24+,25?,26?/m1/s1.
What are the key properties of 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one?
2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one has a molecular weight of 427.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2S,3S)-3-methyl-3-phenyloxiran-2-yl]-3-(2-oxopropyl)-3-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1-oxa-3-azonia-2-boranuidacyclopentan-5-one is sourced from PubChem (CID 123491981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).