[2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

C26H29FO8 — CID 22810917

About [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate

[2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (PubChem CID 22810917) has the molecular formula C26H29FO8 and a molecular weight of 488.51 g/mol. Its IUPAC name is [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• PubChem CID: 22810917
• Molecular Formula: C26H29FO8
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.18
• IUPAC Name: [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
• SMILES: CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]12C
• InChI: InChI=1S/C26H29FO8/c1-13(28)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(30)17-8-14(29)6-7-23(17,4)25(16,27)19(31)11-24(15,26)5/h6-8,15-16,21H,9-12H2,1-5H3/t15-,16-,21+,23-,24-,25-,26+/m0/s1
• InChIKey: AELJRJKXBXBUOJ-JHLGVUIYSA-N
• XLogP: 2.38
• TPSA: 113.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate (CID 22810917) is [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC(=O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]12C.

What is the InChIKey of [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

The InChIKey is AELJRJKXBXBUOJ-JHLGVUIYSA-N. The full InChI is InChI=1S/C26H29FO8/c1-13(28)33-12-20(32)26-21(34-22(2,3)35-26)10-15-16-9-18(30)17-8-14(29)6-7-23(17,4)25(16,27)19(31)11-24(15,26)5/h6-8,15-16,21H,9-12H2,1-5H3/t15-,16-,21+,23-,24-,25-,26+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate?

[2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate has a molecular weight of 488.51 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,8S,9S,12R,13S)-12-fluoro-6,6,9,13-tetramethyl-11,16,19-trioxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 22810917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).