22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione

C27H35FO3 — CID 90857915

IUPAC22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione
SMILESCC12C(=CC(=O)C3CC31)CCCCCC1C2C(F)CC2(C)C1C1CC1C21CCC(=O)O1
InChIInChI=1S/C27H35FO3/c1-25-13-20(28)24-15(23(25)17-12-19(17)27(25)9-8-22(30)31-27)7-5-3-4-6-14-10-21(29)16-11-18(16)26(14,24)2/h10,15-20,23-24H,3-9,11-13H2,1-2H3
InChIKeyVCILFQCENHZRRH-UHFFFAOYSA-N
MW426.57 g/mol
LogP5.42
Rot. Bonds

About 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione

22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione (PubChem CID 90857915) has the molecular formula C27H35FO3 and a molecular weight of 426.57 g/mol. Its IUPAC name is 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione.

Molecular Properties

Compound Name22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione
PubChem CID90857915
Molecular FormulaC27H35FO3
Molecular Weight426.57 g/mol
Exact Mass426.26
IUPAC Name22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione
SMILESCC12C(=CC(=O)C3CC31)CCCCCC1C2C(F)CC2(C)C1C1CC1C21CCC(=O)O1
InChIInChI=1S/C27H35FO3/c1-25-13-20(28)24-15(23(25)17-12-19(17)27(25)9-8-22(30)31-27)7-5-3-4-6-14-10-21(29)16-11-18(16)26(14,24)2/h10,15-20,23-24H,3-9,11-13H2,1-2H3
InChIKeyVCILFQCENHZRRH-UHFFFAOYSA-N
XLogP5.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione with MolForge

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Related Compounds

2-[2-(6,6-dimethyl-3-oxocyclohexen-1-yl)cyclopropyl]-5a-methylspiro[1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]indene-6,5'-oxolane]-2'-one
CID 123872896
CID 91284351
CID 91284351
(5S,7'S,17'R)-17'-(hydroxymethyl)-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612698
(1R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 59779299
(5S,7'S)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 71120020
(1'R,5S,7'S,11'R)-7',11'-dimethylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-2,14'-dione
CID 51012228
(1R,4R,10R,11S,14S,15S,16S,18S,19S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143842889
(10R,14S,15S,16S)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 143801851
(10R,14S,15R)-10,14-dimethylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2',7-dione
CID 102552705
(5S,7'S,18'S)-18'-cyclopropyl-7'-methylspiro[oxolane-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 59612712
(7E,15S)-7-hydroxyimino-14-methylspiro[hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene-15,5'-oxolane]-2'-one
CID 89172706
CID 160790886
CID 160790886

Frequently Asked Questions

What is the IUPAC name of 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione?
The IUPAC name of 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione (CID 90857915) is 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione.
What is the SMILES notation for 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione?
The canonical SMILES for 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione is CC12C(=CC(=O)C3CC31)CCCCCC1C2C(F)CC2(C)C1C1CC1C21CCC(=O)O1.
What is the InChIKey of 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione?
The InChIKey is VCILFQCENHZRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO3/c1-25-13-20(28)24-15(23(25)17-12-19(17)27(25)9-8-22(30)31-27)7-5-3-4-6-14-10-21(29)16-11-18(16)26(14,24)2/h10,15-20,23-24H,3-9,11-13H2,1-2H3.
What are the key properties of 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione?
22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione has a molecular weight of 426.57 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-fluoro-2,20-dimethylspiro[hexacyclo[12.8.0.02,8.03,5.015,20.016,18]docos-7-ene-19,5'-oxolane]-2',6-dione is sourced from PubChem (CID 90857915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).