(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid

C21H13FO3 — CID 140757442

IUPAC(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C21H13FO3/c22-14-5-1-11(2-6-14)12-3-7-15-17(9-12)20-18-10-13(21(23)24)4-8-16(18)19(15)25-20/h1-10,19-20H,(H,23,24)/t19-,20+/m0/s1
InChIKeyIIXRUCBSIXTTJD-VQTJNVASSA-N
MW332.33 g/mol
LogP4.71
Rot. Bonds2

About (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid

(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid (PubChem CID 140757442) has the molecular formula C21H13FO3 and a molecular weight of 332.33 g/mol. Its IUPAC name is (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
PubChem CID140757442
Molecular FormulaC21H13FO3
Molecular Weight332.33 g/mol
Exact Mass332.08
IUPAC Name(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3ccc(F)cc3)cc21
InChIInChI=1S/C21H13FO3/c22-14-5-1-11(2-6-14)12-3-7-15-17(9-12)20-18-10-13(21(23)24)4-8-16(18)19(15)25-20/h1-10,19-20H,(H,23,24)/t19-,20+/m0/s1
InChIKeyIIXRUCBSIXTTJD-VQTJNVASSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
The IUPAC name of (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid (CID 140757442) is (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid.
What is the SMILES notation for (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
The canonical SMILES for (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid is O=C(O)c1ccc2c(c1)[C@@H]1O[C@H]2c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
The InChIKey is IIXRUCBSIXTTJD-VQTJNVASSA-N. The full InChI is InChI=1S/C21H13FO3/c22-14-5-1-11(2-6-14)12-3-7-15-17(9-12)20-18-10-13(21(23)24)4-8-16(18)19(15)25-20/h1-10,19-20H,(H,23,24)/t19-,20+/m0/s1.
What are the key properties of (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid?
(1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid has a molecular weight of 332.33 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S)-12-(4-fluorophenyl)-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylic acid is sourced from PubChem (CID 140757442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).