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

C19H24O3 — CID 101169901

IUPAC4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid
SMILESC[C@]12C[C@@H]3CCCC[C@H]3[C@H](C1)[C@@]2(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24O3/c1-18-10-13-4-2-3-5-15(13)16(11-18)19(18,22)14-8-6-12(7-9-14)17(20)21/h6-9,13,15-16,22H,2-5,10-11H2,1H3,(H,20,21)/t13-,15+,16-,18-,19-/m0/s1
InChIKeyQQUPMYUTAMVJCM-SWOJGRPISA-N
MW300.40 g/mol
LogP3.81
Rot. Bonds2

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

4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid (PubChem CID 101169901) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid
PubChem CID101169901
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Name4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid
SMILESC[C@]12C[C@@H]3CCCC[C@H]3[C@H](C1)[C@@]2(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H24O3/c1-18-10-13-4-2-3-5-15(13)16(11-18)19(18,22)14-8-6-12(7-9-14)17(20)21/h6-9,13,15-16,22H,2-5,10-11H2,1H3,(H,20,21)/t13-,15+,16-,18-,19-/m0/s1
InChIKeyQQUPMYUTAMVJCM-SWOJGRPISA-N
XLogP3.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid?
The IUPAC name of 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid (CID 101169901) is 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid.
What is the SMILES notation for 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid?
The canonical SMILES for 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid is C[C@]12C[C@@H]3CCCC[C@H]3[C@H](C1)[C@@]2(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid?
The InChIKey is QQUPMYUTAMVJCM-SWOJGRPISA-N. The full InChI is InChI=1S/C19H24O3/c1-18-10-13-4-2-3-5-15(13)16(11-18)19(18,22)14-8-6-12(7-9-14)17(20)21/h6-9,13,15-16,22H,2-5,10-11H2,1H3,(H,20,21)/t13-,15+,16-,18-,19-/m0/s1.
What are the key properties of 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid?
4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid has a molecular weight of 300.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,7S,9S,10S)-10-hydroxy-9-methyl-10-tricyclo[7.1.1.02,7]undecanyl]benzoic acid is sourced from PubChem (CID 101169901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).