(1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

C27H39FO2 — CID 86735381

About (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one

(1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (PubChem CID 86735381) has the molecular formula C27H39FO2 and a molecular weight of 414.61 g/mol. Its IUPAC name is (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.

Molecular Properties

• Compound Name: (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
• PubChem CID: 86735381
• Molecular Formula: C27H39FO2
• Molecular Weight: 414.61 g/mol
• Exact Mass: 414.29
• IUPAC Name: (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
• SMILES: CC(=CC=CC(C)(C)F)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C5OC5[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H39FO2/c1-16(7-6-13-25(2,3)28)19-10-11-20-18-9-8-17-15-22(29)23-24(30-23)27(17,5)21(18)12-14-26(19,20)4/h6-7,13,17-21,23-24H,8-12,14-15H2,1-5H3/t17?,18-,19+,20-,21-,23?,24?,26+,27-/m0/s1
• InChIKey: XNAFIVBWYBLFHS-TYZUHUGSSA-N
• XLogP: 6.45
• TPSA: 29.60 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.61
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?

The IUPAC name of (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one (CID 86735381) is (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one.

What is the SMILES notation for (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?

The canonical SMILES for (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is CC(=CC=CC(C)(C)F)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=O)C5OC5[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?

The InChIKey is XNAFIVBWYBLFHS-TYZUHUGSSA-N. The full InChI is InChI=1S/C27H39FO2/c1-16(7-6-13-25(2,3)28)19-10-11-20-18-9-8-17-15-22(29)23-24(30-23)27(17,5)21(18)12-14-26(19,20)4/h6-7,13,17-21,23-24H,8-12,14-15H2,1-5H3/t17?,18-,19+,20-,21-,23?,24?,26+,27-/m0/s1.

What are the key properties of (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one?

(1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one has a molecular weight of 414.61 g/mol, XLogP of 6.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,11S,12S,15R,16S)-15-(6-fluoro-6-methylhepta-2,4-dien-2-yl)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one is sourced from PubChem (CID 86735381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).