methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

C28H38O3 — CID 46233486

IUPACmethyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C(=O)[C@H]4CCc1ccccc1
InChIInChI=1S/C28H38O3/c1-26-15-7-16-27(2,25(30)31-3)22(26)14-17-28-18-20(11-13-23(26)28)21(24(28)29)12-10-19-8-5-4-6-9-19/h4-6,8-9,20-23H,7,10-18H2,1-3H3/t20-,21+,22+,23+,26-,27-,28-/m1/s1
InChIKeyRZFATQFBCLAZTF-UZVZUNBISA-N
MW422.61 g/mol
LogP6.00
Rot. Bonds4

About methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate

methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (PubChem CID 46233486) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
PubChem CID46233486
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Namemethyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C(=O)[C@H]4CCc1ccccc1
InChIInChI=1S/C28H38O3/c1-26-15-7-16-27(2,25(30)31-3)22(26)14-17-28-18-20(11-13-23(26)28)21(24(28)29)12-10-19-8-5-4-6-9-19/h4-6,8-9,20-23H,7,10-18H2,1-3H3/t20-,21+,22+,23+,26-,27-,28-/m1/s1
InChIKeyRZFATQFBCLAZTF-UZVZUNBISA-N
XLogP6.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The IUPAC name of methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate (CID 46233486) is methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate.
What is the SMILES notation for methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The canonical SMILES for methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]21)C(=O)[C@H]4CCc1ccccc1.
What is the InChIKey of methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
The InChIKey is RZFATQFBCLAZTF-UZVZUNBISA-N. The full InChI is InChI=1S/C28H38O3/c1-26-15-7-16-27(2,25(30)31-3)22(26)14-17-28-18-20(11-13-23(26)28)21(24(28)29)12-10-19-8-5-4-6-9-19/h4-6,8-9,20-23H,7,10-18H2,1-3H3/t20-,21+,22+,23+,26-,27-,28-/m1/s1.
What are the key properties of methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate?
methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate has a molecular weight of 422.61 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5R,9S,10S,13R,14S)-5,9-dimethyl-15-oxo-14-(2-phenylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate is sourced from PubChem (CID 46233486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).