(1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione

C16H22O5 — CID 11748412

IUPAC(1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione
SMILESCC1(C)CC[C@@H]2OC(=O)[C@@H]3CC(=O)C(OCCO)=C1[C@]23C
InChIInChI=1S/C16H22O5/c1-15(2)5-4-11-16(3)9(14(19)21-11)8-10(18)12(13(15)16)20-7-6-17/h9,11,17H,4-8H2,1-3H3/t9-,11-,16-/m0/s1
InChIKeyPKKAFNWZKFUMIS-QEKSWQHZSA-N
MW294.35 g/mol
LogP1.59
Rot. Bonds3

About (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione

(1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione (PubChem CID 11748412) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione.

Molecular Properties

Compound Name(1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione
PubChem CID11748412
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione
SMILESCC1(C)CC[C@@H]2OC(=O)[C@@H]3CC(=O)C(OCCO)=C1[C@]23C
InChIInChI=1S/C16H22O5/c1-15(2)5-4-11-16(3)9(14(19)21-11)8-10(18)12(13(15)16)20-7-6-17/h9,11,17H,4-8H2,1-3H3/t9-,11-,16-/m0/s1
InChIKeyPKKAFNWZKFUMIS-QEKSWQHZSA-N
XLogP1.59
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione?
The IUPAC name of (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione (CID 11748412) is (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione.
What is the SMILES notation for (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione?
The canonical SMILES for (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione is CC1(C)CC[C@@H]2OC(=O)[C@@H]3CC(=O)C(OCCO)=C1[C@]23C.
What is the InChIKey of (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione?
The InChIKey is PKKAFNWZKFUMIS-QEKSWQHZSA-N. The full InChI is InChI=1S/C16H22O5/c1-15(2)5-4-11-16(3)9(14(19)21-11)8-10(18)12(13(15)16)20-7-6-17/h9,11,17H,4-8H2,1-3H3/t9-,11-,16-/m0/s1.
What are the key properties of (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione?
(1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione has a molecular weight of 294.35 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,12R)-7-(2-hydroxyethoxy)-9,9,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodec-7-ene-3,6-dione is sourced from PubChem (CID 11748412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).