methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate

C18H28O4 — CID 100982344

IUPACmethyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate
SMILESCCC[C@]12CCC(O1)[C@]1(C(=O)OC)CCCCCC[C@H]2C1=O
InChIInChI=1S/C18H28O4/c1-3-10-17-12-9-14(22-17)18(16(20)21-2)11-7-5-4-6-8-13(17)15(18)19/h13-14H,3-12H2,1-2H3/t13-,14?,17+,18+/m0/s1
InChIKeyBHTFZBWJZQIMHP-DFKWNZJOSA-N
MW308.42 g/mol
LogP3.42
Rot. Bonds3

About methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate

methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate (PubChem CID 100982344) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate
PubChem CID100982344
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namemethyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate
SMILESCCC[C@]12CCC(O1)[C@]1(C(=O)OC)CCCCCC[C@H]2C1=O
InChIInChI=1S/C18H28O4/c1-3-10-17-12-9-14(22-17)18(16(20)21-2)11-7-5-4-6-8-13(17)15(18)19/h13-14H,3-12H2,1-2H3/t13-,14?,17+,18+/m0/s1
InChIKeyBHTFZBWJZQIMHP-DFKWNZJOSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-Oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 14521576
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,11S,12R,16S)-17-oxo-12-propyl-18-oxatricyclo[9.5.1.112,16]octadecane-1-carboxylate
CID 100982341
methyl (1S,5S)-5-methyl-3-oxospiro[8-oxabicyclo[3.2.1]octane-6,1'-cyclopentane]-2-carboxylate
CID 101656763
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
methyl (1S)-3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 57170070
(1r)-2-Carbomethoxy-8-oxabicyclo(3.2.1)octan-3-one
CID 69890313
Ethyl 3-oxo-8-oxabicyclo[3.2.1]octane-2-carboxylate
CID 86709122
ethyl (1S,2R,5S,6S)-11-oxo-5-propyl-12-oxatricyclo[4.4.1.12,5]dodecane-1-carboxylate
CID 10494033
methyl (1S,9R,10S,13R)-14-oxo-10-propyl-15-oxatricyclo[7.4.1.110,13]pentadecane-1-carboxylate
CID 10496090

Frequently Asked Questions

What is the IUPAC name of methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate?
The IUPAC name of methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate (CID 100982344) is methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate.
What is the SMILES notation for methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate?
The canonical SMILES for methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate is CCC[C@]12CCC(O1)[C@]1(C(=O)OC)CCCCCC[C@H]2C1=O.
What is the InChIKey of methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate?
The InChIKey is BHTFZBWJZQIMHP-DFKWNZJOSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-10-17-12-9-14(22-17)18(16(20)21-2)11-7-5-4-6-8-13(17)15(18)19/h13-14H,3-12H2,1-2H3/t13-,14?,17+,18+/m0/s1.
What are the key properties of methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate?
methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate has a molecular weight of 308.42 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,8R,9R)-13-oxo-9-propyl-14-oxatricyclo[6.4.1.19,12]tetradecane-1-carboxylate is sourced from PubChem (CID 100982344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).