[(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate

C25H30O4 — CID 59898949

IUPAC[(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate
SMILESCC(CCC(=O)O[C@@]1(C)C[C@H]2CC[C@@H]1C2)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H30O4/c1-24(18-5-9-21(26)10-6-18,19-7-11-22(27)12-8-19)14-13-23(28)29-25(2)16-17-3-4-20(25)15-17/h5-12,17,20,26-27H,3-4,13-16H2,1-2H3/t17-,20+,25-/m0/s1
InChIKeyMUJQEFPQQSRVII-OYRDERLMSA-N
MW394.51 g/mol
LogP5.31
Rot. Bonds6

About [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate

[(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate (PubChem CID 59898949) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate.

Molecular Properties

Compound Name[(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate
PubChem CID59898949
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Name[(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate
SMILESCC(CCC(=O)O[C@@]1(C)C[C@H]2CC[C@@H]1C2)(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H30O4/c1-24(18-5-9-21(26)10-6-18,19-7-11-22(27)12-8-19)14-13-23(28)29-25(2)16-17-3-4-20(25)15-17/h5-12,17,20,26-27H,3-4,13-16H2,1-2H3/t17-,20+,25-/m0/s1
InChIKeyMUJQEFPQQSRVII-OYRDERLMSA-N
XLogP5.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate?
The IUPAC name of [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate (CID 59898949) is [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate.
What is the SMILES notation for [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate?
The canonical SMILES for [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate is CC(CCC(=O)O[C@@]1(C)C[C@H]2CC[C@@H]1C2)(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate?
The InChIKey is MUJQEFPQQSRVII-OYRDERLMSA-N. The full InChI is InChI=1S/C25H30O4/c1-24(18-5-9-21(26)10-6-18,19-7-11-22(27)12-8-19)14-13-23(28)29-25(2)16-17-3-4-20(25)15-17/h5-12,17,20,26-27H,3-4,13-16H2,1-2H3/t17-,20+,25-/m0/s1.
What are the key properties of [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate?
[(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate has a molecular weight of 394.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S)-2-methyl-2-bicyclo[2.2.1]heptanyl] 4,4-bis(4-hydroxyphenyl)pentanoate is sourced from PubChem (CID 59898949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).