(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

C22H30F2O4 — CID 22810552

IUPAC(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESCC1(C)O[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](F)C5=C(F)C(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1
InChIInChI=1S/C22H30F2O4/c1-20(2)27-15-8-11-10-7-12(23)17-18(24)13(25)5-6-21(17,3)16(10)14(26)9-22(11,4)19(15)28-20/h10-12,14-16,19,26H,5-9H2,1-4H3/t10-,11-,12-,14-,15+,16+,19+,21+,22-/m0/s1
InChIKeyTWPFQQDWWKAJJA-BBSPURBMSA-N
MW396.47 g/mol
LogP3.86
Rot. Bonds

About (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (PubChem CID 22810552) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

Molecular Properties

Compound Name(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
PubChem CID22810552
Molecular FormulaC22H30F2O4
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESCC1(C)O[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](F)C5=C(F)C(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1
InChIInChI=1S/C22H30F2O4/c1-20(2)27-15-8-11-10-7-12(23)17-18(24)13(25)5-6-21(17,3)16(10)14(26)9-22(11,4)19(15)28-20/h10-12,14-16,19,26H,5-9H2,1-4H3/t10-,11-,12-,14-,15+,16+,19+,21+,22-/m0/s1
InChIKeyTWPFQQDWWKAJJA-BBSPURBMSA-N
XLogP3.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The IUPAC name of (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (CID 22810552) is (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.
What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The canonical SMILES for (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is CC1(C)O[C@@H]2[C@@H](C[C@H]3[C@@H]4C[C@H](F)C5=C(F)C(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]23C)O1.
What is the InChIKey of (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The InChIKey is TWPFQQDWWKAJJA-BBSPURBMSA-N. The full InChI is InChI=1S/C22H30F2O4/c1-20(2)27-15-8-11-10-7-12(23)17-18(24)13(25)5-6-21(17,3)16(10)14(26)9-22(11,4)19(15)28-20/h10-12,14-16,19,26H,5-9H2,1-4H3/t10-,11-,12-,14-,15+,16+,19+,21+,22-/m0/s1.
What are the key properties of (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
(1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one has a molecular weight of 396.47 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,8S,9S,11S,12S,13R,19S)-17,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is sourced from PubChem (CID 22810552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).