2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid

C17H19FO4 — CID 148621895

IUPAC2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
SMILESO=C(O)C[C@]1(c2ccc(F)cc2)C2C[C@]3(O)CC1[C@](O)(C2)C3
InChIInChI=1S/C17H19FO4/c18-12-3-1-10(2-4-12)17(8-14(19)20)11-5-15(21)7-13(17)16(22,6-11)9-15/h1-4,11,13,21-22H,5-9H2,(H,19,20)/t11?,13?,15-,16-,17-/m0/s1
InChIKeyNGKVXNLCRKWSMJ-REVKHCELSA-N
MW306.33 g/mol
LogP1.83
Rot. Bonds3

About 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid

2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid (PubChem CID 148621895) has the molecular formula C17H19FO4 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid.

Molecular Properties

Compound Name2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
PubChem CID148621895
Molecular FormulaC17H19FO4
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
SMILESO=C(O)C[C@]1(c2ccc(F)cc2)C2C[C@]3(O)CC1[C@](O)(C2)C3
InChIInChI=1S/C17H19FO4/c18-12-3-1-10(2-4-12)17(8-14(19)20)11-5-15(21)7-13(17)16(22,6-11)9-15/h1-4,11,13,21-22H,5-9H2,(H,19,20)/t11?,13?,15-,16-,17-/m0/s1
InChIKeyNGKVXNLCRKWSMJ-REVKHCELSA-N
XLogP1.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid with MolForge

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Related Compounds

2-[2-(4-Fluorophenyl)-5,7-dihydroxy-2-adamantyl]acetic acid
CID 59337186
2-[2-(4-Fluorophenyl)-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 147355065
2-[(1R,2S)-2-(4-fluorophenyl)-1-hydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 147936492
2-[(2S)-2-(4-fluorophenyl)-4-oxo-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 148509738
2-[2-(4-Fluorophenyl)-6-oxo-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 153656279
2-[(2S,5S)-2-(4-fluorophenyl)-5-methoxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 153669966
2-[2-(3-Fluorophenyl)-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid
CID 163675010
7-Benzhydryl-7-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 131883073

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid?
The IUPAC name of 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid (CID 148621895) is 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid.
What is the SMILES notation for 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid?
The canonical SMILES for 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid is O=C(O)C[C@]1(c2ccc(F)cc2)C2C[C@]3(O)CC1[C@](O)(C2)C3.
What is the InChIKey of 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid?
The InChIKey is NGKVXNLCRKWSMJ-REVKHCELSA-N. The full InChI is InChI=1S/C17H19FO4/c18-12-3-1-10(2-4-12)17(8-14(19)20)11-5-15(21)7-13(17)16(22,6-11)9-15/h1-4,11,13,21-22H,5-9H2,(H,19,20)/t11?,13?,15-,16-,17-/m0/s1.
What are the key properties of 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid?
2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid has a molecular weight of 306.33 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5S,7S)-2-(4-fluorophenyl)-5,7-dihydroxy-2-tricyclo[3.3.1.03,7]nonanyl]acetic acid is sourced from PubChem (CID 148621895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).