(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one

C22H37NO2 — CID 121448294

IUPAC(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@](CCCC)(CNC)C(C(C)C)C[C@H]3O
InChIInChI=1S/C22H37NO2/c1-6-7-9-21(13-23-5)17(14(2)3)12-19(24)22-10-8-16(11-18(21)22)15(4)20(22)25/h14,16-19,23-24H,4,6-13H2,1-3,5H3/t16-,17?,18?,19+,21-,22+/m0/s1
InChIKeyPBEBJJNTIOXFAY-IPZURBMVSA-N
MW347.54 g/mol
LogP3.96
Rot. Bonds6

About (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one

(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one (PubChem CID 121448294) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one.

Molecular Properties

Compound Name(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one
PubChem CID121448294
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@](CCCC)(CNC)C(C(C)C)C[C@H]3O
InChIInChI=1S/C22H37NO2/c1-6-7-9-21(13-23-5)17(14(2)3)12-19(24)22-10-8-16(11-18(21)22)15(4)20(22)25/h14,16-19,23-24H,4,6-13H2,1-3,5H3/t16-,17?,18?,19+,21-,22+/m0/s1
InChIKeyPBEBJJNTIOXFAY-IPZURBMVSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121448240
(1R,3R,5S,12S)-9-butyl-3-(hydroxymethyl)-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
CID 121448287
(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
CID 121448254
(1R,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
CID 121444939
(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
CID 121448269
2,8-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75633009
(1S,5R,8R,10R,11R,14S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-one
CID 121444909
methyl (1R,2S,4S,5R,8S,9S,10S,13R)-8-acetyloxy-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 57380839
(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121444855
2,5-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162958151
(1S,2R,5R,9S,12S)-5,9-bis(hydroxymethyl)-5-methyl-13,14-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-2-ol
CID 160722013
2-butyl-2-ethylcyclohexane-1,3-diol
CID 175397332

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one?
The IUPAC name of (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one (CID 121448294) is (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one.
What is the SMILES notation for (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one?
The canonical SMILES for (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@](CCCC)(CNC)C(C(C)C)C[C@H]3O.
What is the InChIKey of (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one?
The InChIKey is PBEBJJNTIOXFAY-IPZURBMVSA-N. The full InChI is InChI=1S/C22H37NO2/c1-6-7-9-21(13-23-5)17(14(2)3)12-19(24)22-10-8-16(11-18(21)22)15(4)20(22)25/h14,16-19,23-24H,4,6-13H2,1-3,5H3/t16-,17?,18?,19+,21-,22+/m0/s1.
What are the key properties of (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one?
(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one has a molecular weight of 347.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one is sourced from PubChem (CID 121448294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).