(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione

C23H28O3 — CID 123936279

IUPAC(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
SMILESC[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34C=CC(=O)O4)[C@H]12
InChIInChI=1S/C23H28O3/c1-12-9-13-10-14(24)3-4-15(13)16-5-7-22(2)21(20(12)16)17-11-18(17)23(22)8-6-19(25)26-23/h6,8,12,16-18,20-21H,3-5,7,9-11H2,1-2H3/t12-,16-,17-,18+,20-,21+,22+,23+/m1/s1
InChIKeyUVTZCZZEHPIDGI-IIWWIEBNSA-N
MW352.47 g/mol
LogP4.23
Rot. Bonds

About (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione

(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione (PubChem CID 123936279) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione.

Molecular Properties

Compound Name(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
PubChem CID123936279
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
SMILESC[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34C=CC(=O)O4)[C@H]12
InChIInChI=1S/C23H28O3/c1-12-9-13-10-14(24)3-4-15(13)16-5-7-22(2)21(20(12)16)17-11-18(17)23(22)8-6-19(25)26-23/h6,8,12,16-18,20-21H,3-5,7,9-11H2,1-2H3/t12-,16-,17-,18+,20-,21+,22+,23+/m1/s1
InChIKeyUVTZCZZEHPIDGI-IIWWIEBNSA-N
XLogP4.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione with MolForge

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Related Compounds

CID 123980503
CID 123980503
(5S,7'S)-7'-methyl-17'-methylidenespiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione
CID 123450274
(2'R,5S,10'R,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-4-ene]-2,7'-dione
CID 123224827
(5S,7'S,11'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109813
(1'R,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 58109811
(1'S,2'S,3'R,5S,5'R,7'S,10'S,11'R,18'R)-18'-ethenyl-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-2,14'-dione
CID 123624735
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(4'R,5S,14'S,16'S,18'S)-10',14'-dimethylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2,7'-dione
CID 70822293
(7R,13S)-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 70793162
(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
(1'R,2'R,3'R,5S,5'R,7'S,10'S,11'R)-7'-methylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-ene]-2,14'-dione
CID 42642633
(5S,7'E,10'R,14'S)-7'-hydroxyimino-14'-methylspiro[furan-5,15'-hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-ene]-2-one
CID 58109787

Frequently Asked Questions

What is the IUPAC name of (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione?
The IUPAC name of (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione (CID 123936279) is (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione.
What is the SMILES notation for (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione?
The canonical SMILES for (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione is C[C@@H]1CC2=C(CCC(=O)C2)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34C=CC(=O)O4)[C@H]12.
What is the InChIKey of (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione?
The InChIKey is UVTZCZZEHPIDGI-IIWWIEBNSA-N. The full InChI is InChI=1S/C23H28O3/c1-12-9-13-10-14(24)3-4-15(13)16-5-7-22(2)21(20(12)16)17-11-18(17)23(22)8-6-19(25)26-23/h6,8,12,16-18,20-21H,3-5,7,9-11H2,1-2H3/t12-,16-,17-,18+,20-,21+,22+,23+/m1/s1.
What are the key properties of (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione?
(1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione has a molecular weight of 352.47 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'S,3'S,5S,5'S,7'S,10'S,18'R)-7',18'-dimethylspiro[furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-2,14'-dione is sourced from PubChem (CID 123936279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).