(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one

C20H22NO3+ — CID 23350779

IUPAC(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@H]1[C@@H](c1ccccc1O)[NH2+][C@@H]2c1ccccc1O
InChIInChI=1S/C20H21NO3/c22-16-10-3-1-6-12(16)18-14-8-5-9-15(20(14)24)19(21-18)13-7-2-4-11-17(13)23/h1-4,6-7,10-11,14-15,18-19,21-23H,5,8-9H2/p+1/t14-,15-,18+,19+/m0/s1
InChIKeyVPRRXGCLWRHPQO-ILRDRHFLSA-O
MW324.40 g/mol
LogP2.44
Rot. Bonds2

About (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one

(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one (PubChem CID 23350779) has the molecular formula C20H22NO3+ and a molecular weight of 324.40 g/mol. Its IUPAC name is (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
PubChem CID23350779
Molecular FormulaC20H22NO3+
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@H]1[C@@H](c1ccccc1O)[NH2+][C@@H]2c1ccccc1O
InChIInChI=1S/C20H21NO3/c22-16-10-3-1-6-12(16)18-14-8-5-9-15(20(14)24)19(21-18)13-7-2-4-11-17(13)23/h1-4,6-7,10-11,14-15,18-19,21-23H,5,8-9H2/p+1/t14-,15-,18+,19+/m0/s1
InChIKeyVPRRXGCLWRHPQO-ILRDRHFLSA-O
XLogP2.44
TPSA74.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

2,5-bis(2-hydroxyphenyl)cyclopentan-1-one
CID 18760303
(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
CID 7329764
2-(2-hydroxyphenyl)cyclobutan-1-one
CID 14245733
(3aS,8bR)-2,3,3a,8b-tetrahydro-1H-cyclopenta[a]inden-4-one
CID 102345002
(4bR,8aS)-4b,5,6,7,8,8a-hexahydrobiphenylen-1-ol
CID 71407755
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
2-cyclododecylphenol
CID 22381643
1,2,3,4,4a,9a-hexahydrofluoren-9-one
CID 604181
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
2-(2-fluorophenyl)cyclopentan-1-ol
CID 62596714
2-[(2-hydroxyphenyl)methyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114332832
(3aR,9S,9aS)-9-methyl-1,2,3,3a,9,9a-hexahydrocyclopenta[b]naphthalen-4-one
CID 10679542

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one (CID 23350779) is (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one is O=C1[C@H]2CCC[C@H]1[C@@H](c1ccccc1O)[NH2+][C@@H]2c1ccccc1O.
What is the InChIKey of (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
The InChIKey is VPRRXGCLWRHPQO-ILRDRHFLSA-O. The full InChI is InChI=1S/C20H21NO3/c22-16-10-3-1-6-12(16)18-14-8-5-9-15(20(14)24)19(21-18)13-7-2-4-11-17(13)23/h1-4,6-7,10-11,14-15,18-19,21-23H,5,8-9H2/p+1/t14-,15-,18+,19+/m0/s1.
What are the key properties of (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one has a molecular weight of 324.40 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 23350779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).