potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]

C21H29FKO- — CID 59853522

IUPACpotassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]
SMILES[H]/[C-]=C/C1(C)C([CH2-])=CC[C@H]2[C@@H]3CCC4(CCCO4)C3(C)CC[C@@]21F.[K+]
InChIInChI=1S/C21H29FO.K/c1-5-18(3)15(2)7-8-17-16-9-11-20(10-6-14-23-20)19(16,4)12-13-21(17,18)22;/h1,5,7,16-17H,2,6,8-14H2,3-4H3;/q-2;+1/t16-,17-,18?,19?,20?,21+;/m0./s1
InChIKeyBCPSTQAPVFQQLK-LPNPMJBASA-N
MW355.56 g/mol
LogP2.23
Rot. Bonds1

About potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]

potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] (PubChem CID 59853522) has the molecular formula C21H29FKO- and a molecular weight of 355.56 g/mol. Its IUPAC name is potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane].

Molecular Properties

Compound Namepotassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]
PubChem CID59853522
Molecular FormulaC21H29FKO-
Molecular Weight355.56 g/mol
Exact Mass355.18
IUPAC Namepotassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]
SMILES[H]/[C-]=C/C1(C)C([CH2-])=CC[C@H]2[C@@H]3CCC4(CCCO4)C3(C)CC[C@@]21F.[K+]
InChIInChI=1S/C21H29FO.K/c1-5-18(3)15(2)7-8-17-16-9-11-20(10-6-14-23-20)19(16,4)12-13-21(17,18)22;/h1,5,7,16-17H,2,6,8-14H2,3-4H3;/q-2;+1/t16-,17-,18?,19?,20?,21+;/m0./s1
InChIKeyBCPSTQAPVFQQLK-LPNPMJBASA-N
XLogP2.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
The IUPAC name of potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] (CID 59853522) is potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane].
What is the SMILES notation for potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
The canonical SMILES for potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] is [H]/[C-]=C/C1(C)C([CH2-])=CC[C@H]2[C@@H]3CCC4(CCCO4)C3(C)CC[C@@]21F.[K+].
What is the InChIKey of potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
The InChIKey is BCPSTQAPVFQQLK-LPNPMJBASA-N. The full InChI is InChI=1S/C21H29FO.K/c1-5-18(3)15(2)7-8-17-16-9-11-20(10-6-14-23-20)19(16,4)12-13-21(17,18)22;/h1,5,7,16-17H,2,6,8-14H2,3-4H3;/q-2;+1/t16-,17-,18?,19?,20?,21+;/m0./s1.
What are the key properties of potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] has a molecular weight of 355.56 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-7-methanidyl-3a,6-dimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] is sourced from PubChem (CID 59853522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).