(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]

C27H43FO2 — CID 141048320

About (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]

(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] (PubChem CID 141048320) has the molecular formula C27H43FO2 and a molecular weight of 418.64 g/mol. Its IUPAC name is (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane].

Molecular Properties

• Compound Name: (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
• PubChem CID: 141048320
• Molecular Formula: C27H43FO2
• Molecular Weight: 418.64 g/mol
• Exact Mass: 418.32
• IUPAC Name: (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]
• SMILES: CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2CF
• InChI: InChI=1S/C27H43FO2/c1-17-9-13-27(29-16-17)22(15-28)24-23(30-27)14-21-19-8-7-18-6-4-5-11-25(18,2)20(19)10-12-26(21,24)3/h17-24H,4-16H2,1-3H3/t17?,18?,19-,20+,21+,22+,23+,24+,25+,26+,27-/m1/s1
• InChIKey: SAYGRTYBFZFGTM-REHBZELFSA-N
• XLogP: 6.77
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

The IUPAC name of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] (CID 141048320) is (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane].

What is the SMILES notation for (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

The canonical SMILES for (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] is CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5CCCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2CF.

What is the InChIKey of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

The InChIKey is SAYGRTYBFZFGTM-REHBZELFSA-N. The full InChI is InChI=1S/C27H43FO2/c1-17-9-13-27(29-16-17)22(15-28)24-23(30-27)14-21-19-8-7-18-6-4-5-11-25(18,2)20(19)10-12-26(21,24)3/h17-24H,4-16H2,1-3H3/t17?,18?,19-,20+,21+,22+,23+,24+,25+,26+,27-/m1/s1.

What are the key properties of (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]?

(1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] has a molecular weight of 418.64 g/mol, XLogP of 6.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S,6R,7S,8R,9S,12S,13S)-7-(fluoromethyl)-5',9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane] is sourced from PubChem (CID 141048320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).