4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid

C19H26O3 — CID 15882949

IUPAC4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid
SMILESCC(C)(C)[C@@H]1CC[C@@]2(C)C[C@@H]1[C@@]2(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H26O3/c1-17(2,3)14-9-10-18(4)11-15(14)19(18,22)13-7-5-12(6-8-13)16(20)21/h5-8,14-15,22H,9-11H2,1-4H3,(H,20,21)/t14-,15+,18+,19+/m1/s1
InChIKeyBPDGMXGYLIVYDN-PDWMJMLSSA-N
MW302.41 g/mol
LogP4.05
Rot. Bonds2

About 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid

4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid (PubChem CID 15882949) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid
PubChem CID15882949
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid
SMILESCC(C)(C)[C@@H]1CC[C@@]2(C)C[C@@H]1[C@@]2(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H26O3/c1-17(2,3)14-9-10-18(4)11-15(14)19(18,22)13-7-5-12(6-8-13)16(20)21/h5-8,14-15,22H,9-11H2,1-4H3,(H,20,21)/t14-,15+,18+,19+/m1/s1
InChIKeyBPDGMXGYLIVYDN-PDWMJMLSSA-N
XLogP4.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid?
The IUPAC name of 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid (CID 15882949) is 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid.
What is the SMILES notation for 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid?
The canonical SMILES for 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid is CC(C)(C)[C@@H]1CC[C@@]2(C)C[C@@H]1[C@@]2(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid?
The InChIKey is BPDGMXGYLIVYDN-PDWMJMLSSA-N. The full InChI is InChI=1S/C19H26O3/c1-17(2,3)14-9-10-18(4)11-15(14)19(18,22)13-7-5-12(6-8-13)16(20)21/h5-8,14-15,22H,9-11H2,1-4H3,(H,20,21)/t14-,15+,18+,19+/m1/s1.
What are the key properties of 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid?
4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid has a molecular weight of 302.41 g/mol, XLogP of 4.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid is sourced from PubChem (CID 15882949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).