(9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione

C22H28O3 — CID 139587320

IUPAC(9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione
SMILESCC1(C)OC(=O)C=CC2=CC3=C(CC[C@H]21)[C@]1(C)CCC(=O)[C@@]1(C)CC3
InChIInChI=1S/C22H28O3/c1-20(2)16-6-7-17-15(13-14(16)5-8-19(24)25-20)9-11-22(4)18(23)10-12-21(17,22)3/h5,8,13,16H,6-7,9-12H2,1-4H3/t16-,21+,22-/m1/s1
InChIKeyFVZNRLLUBWYIGZ-URZJWIJPSA-N
MW340.46 g/mol
LogP4.68
Rot. Bonds

About (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione

(9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione (PubChem CID 139587320) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione.

Molecular Properties

Compound Name(9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione
PubChem CID139587320
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name(9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione
SMILESCC1(C)OC(=O)C=CC2=CC3=C(CC[C@H]21)[C@]1(C)CCC(=O)[C@@]1(C)CC3
InChIInChI=1S/C22H28O3/c1-20(2)16-6-7-17-15(13-14(16)5-8-19(24)25-20)9-11-22(4)18(23)10-12-21(17,22)3/h5,8,13,16H,6-7,9-12H2,1-4H3/t16-,21+,22-/m1/s1
InChIKeyFVZNRLLUBWYIGZ-URZJWIJPSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione?
The IUPAC name of (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione (CID 139587320) is (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione.
What is the SMILES notation for (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione?
The canonical SMILES for (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione is CC1(C)OC(=O)C=CC2=CC3=C(CC[C@H]21)[C@]1(C)CCC(=O)[C@@]1(C)CC3.
What is the InChIKey of (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione?
The InChIKey is FVZNRLLUBWYIGZ-URZJWIJPSA-N. The full InChI is InChI=1S/C22H28O3/c1-20(2)16-6-7-17-15(13-14(16)5-8-19(24)25-20)9-11-22(4)18(23)10-12-21(17,22)3/h5,8,13,16H,6-7,9-12H2,1-4H3/t16-,21+,22-/m1/s1.
What are the key properties of (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione?
(9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione has a molecular weight of 340.46 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13S,17S)-8,8,13,17-tetramethyl-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4-triene-6,16-dione is sourced from PubChem (CID 139587320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).