(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one

C13H18O4 — CID 166441323

IUPAC(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESCCOC1=C2[C@@H]3[C@H](C[C@@]2(C)O)OC(=O)[C@@H]3CC1
InChIInChI=1S/C13H18O4/c1-3-16-8-5-4-7-10-9(17-12(7)14)6-13(2,15)11(8)10/h7,9-10,15H,3-6H2,1-2H3/t7-,9+,10+,13-/m1/s1
InChIKeyQKNJLLOWMYVXDC-ZRPKBAQZSA-N
MW238.28 g/mol
LogP1.38
Rot. Bonds2

About (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one

(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one (PubChem CID 166441323) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one.

Molecular Properties

Compound Name(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one
PubChem CID166441323
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESCCOC1=C2[C@@H]3[C@H](C[C@@]2(C)O)OC(=O)[C@@H]3CC1
InChIInChI=1S/C13H18O4/c1-3-16-8-5-4-7-10-9(17-12(7)14)6-13(2,15)11(8)10/h7,9-10,15H,3-6H2,1-2H3/t7-,9+,10+,13-/m1/s1
InChIKeyQKNJLLOWMYVXDC-ZRPKBAQZSA-N
XLogP1.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
CID 166441325
(4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-3-methyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59194199
(4R,5R,6aS)-5-hydroxy-4-(3-hydroxy-3-methyloct-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91107913
(1S,4R,6S,11S)-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one
CID 49783471
(1S,4R,6S,12S)-6-hydroxy-6-methyl-8-trimethylsilyl-3-oxatricyclo[5.4.1.04,12]dodec-7-en-2-one
CID 50901423
(1R,4S,11S,13R,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,7.013,16]hexadeca-2(7),9-diene-6,15-dione
CID 139048995

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one?
The IUPAC name of (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one (CID 166441323) is (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one.
What is the SMILES notation for (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one?
The canonical SMILES for (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one is CCOC1=C2[C@@H]3[C@H](C[C@@]2(C)O)OC(=O)[C@@H]3CC1.
What is the InChIKey of (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one?
The InChIKey is QKNJLLOWMYVXDC-ZRPKBAQZSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-16-8-5-4-7-10-9(17-12(7)14)6-13(2,15)11(8)10/h7,9-10,15H,3-6H2,1-2H3/t7-,9+,10+,13-/m1/s1.
What are the key properties of (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one?
(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one is sourced from PubChem (CID 166441323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).