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

C21H31FO — CID 59853523

IUPAC(5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]
SMILESC=CC1(C)C(C)=CC[C@H]2[C@@H]3CCC4(CCCO4)C3(C)CC[C@@]21F
InChIInChI=1S/C21H31FO/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/h5,7,16-17H,1,6,8-14H2,2-4H3/t16-,17-,18?,19?,20?,21+/m0/s1
InChIKeyAYSDQQPNXXBVLD-ZAJAQIRYSA-N
MW318.48 g/mol
LogP5.61
Rot. Bonds1

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

(5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] (PubChem CID 59853523) has the molecular formula C21H31FO and a molecular weight of 318.48 g/mol. Its IUPAC name is (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane].

Molecular Properties

Compound Name(5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]
PubChem CID59853523
Molecular FormulaC21H31FO
Molecular Weight318.48 g/mol
Exact Mass318.24
IUPAC Name(5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]
SMILESC=CC1(C)C(C)=CC[C@H]2[C@@H]3CCC4(CCCO4)C3(C)CC[C@@]21F
InChIInChI=1S/C21H31FO/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/h5,7,16-17H,1,6,8-14H2,2-4H3/t16-,17-,18?,19?,20?,21+/m0/s1
InChIKeyAYSDQQPNXXBVLD-ZAJAQIRYSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[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 (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
The IUPAC name of (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] (CID 59853523) is (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane].
What is the SMILES notation for (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
The canonical SMILES for (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] is C=CC1(C)C(C)=CC[C@H]2[C@@H]3CCC4(CCCO4)C3(C)CC[C@@]21F.
What is the InChIKey of (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
The InChIKey is AYSDQQPNXXBVLD-ZAJAQIRYSA-N. The full InChI is InChI=1S/C21H31FO/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/h5,7,16-17H,1,6,8-14H2,2-4H3/t16-,17-,18?,19?,20?,21+/m0/s1.
What are the key properties of (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]?
(5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] has a molecular weight of 318.48 g/mol, XLogP of 5.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS,9bS)-6-ethenyl-5a-fluoro-3a,6,7-trimethylspiro[2,4,5,9,9a,9b-hexahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane] is sourced from PubChem (CID 59853523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).