methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate

C22H36O4 — CID 100982341

IUPACmethyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate
SMILESCCC[C@]12CCC[C@H](O1)[C@]1(C(=O)OC)CCCCCCCCC[C@@H]2C1=O
InChIInChI=1S/C22H36O4/c1-3-14-21-15-11-13-18(26-21)22(20(24)25-2)16-10-8-6-4-5-7-9-12-17(21)19(22)23/h17-18H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
InChIKeyYXGPBHBDONXGKZ-GMQQQROESA-N
MW364.53 g/mol
LogP4.98
Rot. Bonds3

About methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate

methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate (PubChem CID 100982341) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate
PubChem CID100982341
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namemethyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate
SMILESCCC[C@]12CCC[C@H](O1)[C@]1(C(=O)OC)CCCCCCCCC[C@@H]2C1=O
InChIInChI=1S/C22H36O4/c1-3-14-21-15-11-13-18(26-21)22(20(24)25-2)16-10-8-6-4-5-7-9-12-17(21)19(22)23/h17-18H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1
InChIKeyYXGPBHBDONXGKZ-GMQQQROESA-N
XLogP4.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.53
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4R,5S,8R)-4,7,7-trimethyl-10-oxo-12-oxatricyclo[6.3.1.01,5]dodecane-9-carboxylate
CID 10016520
ethyl (1R,2S,5S)-3-oxo-2-propan-2-yl-5-propyl-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14902512
methyl (1R,5R)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-7,1'-cyclohexane]-2-carboxylate
CID 14963881
methyl (1R,5R)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-8,1'-cyclohexane]-2-carboxylate
CID 14963883
methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate
CID 100982344
methyl (1S,5S)-5-methyl-3-oxospiro[9-oxabicyclo[3.3.1]nonane-6,1'-cyclopentane]-2-carboxylate
CID 101656764
methyl (1S,9S,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate
CID 177587320
1-O-tert-butyl 10-O-ethyl 2-acetyl-2-(3-acetyloxyoctyl)decanedioate
CID 20322220
1-O-tert-butyl 9-O-ethyl 2-acetyl-2-(3-acetyloxynonyl)nonanedioate
CID 20322308
2-[2-[10-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,10-dimethyl-6-oxoundecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 23431388
2-[2-[12-[4-(Carboxymethyl)-4-hydroxy-6-oxooxan-2-yl]-2,12-dimethyl-7-oxotridecan-2-yl]-4-hydroxy-6-oxooxan-4-yl]acetic acid
CID 23431390
Dimethyl 9-oxabicyclo[3.3.1]nonane-2,6-dicarboxylate
CID 66591945

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate?
The IUPAC name of methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate (CID 100982341) is methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate.
What is the SMILES notation for methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate?
The canonical SMILES for methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate is CCC[C@]12CCC[C@H](O1)[C@]1(C(=O)OC)CCCCCCCCC[C@@H]2C1=O.
What is the InChIKey of methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate?
The InChIKey is YXGPBHBDONXGKZ-GMQQQROESA-N. The full InChI is InChI=1S/C22H36O4/c1-3-14-21-15-11-13-18(26-21)22(20(24)25-2)16-10-8-6-4-5-7-9-12-17(21)19(22)23/h17-18H,3-16H2,1-2H3/t17-,18+,21-,22-/m1/s1.
What are the key properties of methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate?
methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate has a molecular weight of 364.53 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate is sourced from PubChem (CID 100982341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).