methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate

C20H26O3 — CID 101169900

IUPACmethyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(O)[C@H]3C[C@]2(C)C[C@@H]2CCCC[C@H]23)cc1
InChIInChI=1S/C20H26O3/c1-19-11-14-5-3-4-6-16(14)17(12-19)20(19,22)15-9-7-13(8-10-15)18(21)23-2/h7-10,14,16-17,22H,3-6,11-12H2,1-2H3/t14-,16+,17-,19-,20-/m0/s1
InChIKeyGETCXBQQZFVCHC-MFMLGXQFSA-N
MW314.43 g/mol
LogP3.90
Rot. Bonds2

About methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate

methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate (PubChem CID 101169900) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate
PubChem CID101169900
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Namemethyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate
SMILESCOC(=O)c1ccc([C@]2(O)[C@H]3C[C@]2(C)C[C@@H]2CCCC[C@H]23)cc1
InChIInChI=1S/C20H26O3/c1-19-11-14-5-3-4-6-16(14)17(12-19)20(19,22)15-9-7-13(8-10-15)18(21)23-2/h7-10,14,16-17,22H,3-6,11-12H2,1-2H3/t14-,16+,17-,19-,20-/m0/s1
InChIKeyGETCXBQQZFVCHC-MFMLGXQFSA-N
XLogP3.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate?
The IUPAC name of methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate (CID 101169900) is methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate?
The canonical SMILES for methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate is COC(=O)c1ccc([C@]2(O)[C@H]3C[C@]2(C)C[C@@H]2CCCC[C@H]23)cc1.
What is the InChIKey of methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate?
The InChIKey is GETCXBQQZFVCHC-MFMLGXQFSA-N. The full InChI is InChI=1S/C20H26O3/c1-19-11-14-5-3-4-6-16(14)17(12-19)20(19,22)15-9-7-13(8-10-15)18(21)23-2/h7-10,14,16-17,22H,3-6,11-12H2,1-2H3/t14-,16+,17-,19-,20-/m0/s1.
What are the key properties of methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate?
methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate has a molecular weight of 314.43 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoate is sourced from PubChem (CID 101169900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).