(1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C26H30O4 — CID 46885886

IUPAC(1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C26H30O4/c1-14-12-19(29)24-25(2,3)10-5-11-26(24,4)16(14)7-6-15-13-20-21-17(27)8-9-18(28)22(21)23(15)30-20/h6-9,12-13,16,20-24H,5,10-11H2,1-4H3/b7-6+/t16-,20+,21+,22+,23+,24-,26+/m0/s1
InChIKeyGYSUJHLNYPKMAS-IQWLUSMVSA-N
MW406.52 g/mol
LogP4.17
Rot. Bonds2

About (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 46885886) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID46885886
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]12
InChIInChI=1S/C26H30O4/c1-14-12-19(29)24-25(2,3)10-5-11-26(24,4)16(14)7-6-15-13-20-21-17(27)8-9-18(28)22(21)23(15)30-20/h6-9,12-13,16,20-24H,5,10-11H2,1-4H3/b7-6+/t16-,20+,21+,22+,23+,24-,26+/m0/s1
InChIKeyGYSUJHLNYPKMAS-IQWLUSMVSA-N
XLogP4.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 46885886) is (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]12.
What is the InChIKey of (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is GYSUJHLNYPKMAS-IQWLUSMVSA-N. The full InChI is InChI=1S/C26H30O4/c1-14-12-19(29)24-25(2,3)10-5-11-26(24,4)16(14)7-6-15-13-20-21-17(27)8-9-18(28)22(21)23(15)30-20/h6-9,12-13,16,20-24H,5,10-11H2,1-4H3/b7-6+/t16-,20+,21+,22+,23+,24-,26+/m0/s1.
What are the key properties of (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 406.52 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-9-[(E)-2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-11-oxatricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 46885886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).