(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid

C16H17FO3 — CID 67670040

IUPAC(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid
SMILESC=C1CO[C@]2(CC[C@H](C(=O)O)[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C16H17FO3/c1-10-8-16(20-9-10)7-6-13(15(18)19)14(16)11-2-4-12(17)5-3-11/h2-5,13-14H,1,6-9H2,(H,18,19)/t13-,14+,16+/m0/s1
InChIKeyZVJKVGVHPIYLTI-SQWLQELKSA-N
MW276.31 g/mol
LogP3.12
Rot. Bonds2

About (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid

(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 67670040) has the molecular formula C16H17FO3 and a molecular weight of 276.31 g/mol. Its IUPAC name is (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid
PubChem CID67670040
Molecular FormulaC16H17FO3
Molecular Weight276.31 g/mol
Exact Mass276.12
IUPAC Name(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid
SMILESC=C1CO[C@]2(CC[C@H](C(=O)O)[C@H]2c2ccc(F)cc2)C1
InChIInChI=1S/C16H17FO3/c1-10-8-16(20-9-10)7-6-13(15(18)19)14(16)11-2-4-12(17)5-3-11/h2-5,13-14H,1,6-9H2,(H,18,19)/t13-,14+,16+/m0/s1
InChIKeyZVJKVGVHPIYLTI-SQWLQELKSA-N
XLogP3.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid (CID 67670040) is (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid is C=C1CO[C@]2(CC[C@H](C(=O)O)[C@H]2c2ccc(F)cc2)C1.
What is the InChIKey of (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is ZVJKVGVHPIYLTI-SQWLQELKSA-N. The full InChI is InChI=1S/C16H17FO3/c1-10-8-16(20-9-10)7-6-13(15(18)19)14(16)11-2-4-12(17)5-3-11/h2-5,13-14H,1,6-9H2,(H,18,19)/t13-,14+,16+/m0/s1.
What are the key properties of (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid?
(5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 276.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,9S)-9-(4-fluorophenyl)-3-methylidene-1-oxaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 67670040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).