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

C13H18O4 — CID 166441325

IUPAC(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
SMILESCCOC1=CC[C@H]2C(=O)O[C@H]3C[C@@](C)(O)[C@@H]1[C@H]32
InChIInChI=1S/C13H18O4/c1-3-16-8-5-4-7-10-9(17-12(7)14)6-13(2,15)11(8)10/h5,7,9-11,15H,3-4,6H2,1-2H3/t7-,9+,10+,11+,13-/m1/s1
InChIKeyVFTXIEUWKNYORW-JOROOKJOSA-N
MW238.28 g/mol
LogP1.24
Rot. Bonds2

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

(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one (PubChem CID 166441325) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one.

Molecular Properties

Compound Name(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
PubChem CID166441325
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one
SMILESCCOC1=CC[C@H]2C(=O)O[C@H]3C[C@@](C)(O)[C@@H]1[C@H]32
InChIInChI=1S/C13H18O4/c1-3-16-8-5-4-7-10-9(17-12(7)14)6-13(2,15)11(8)10/h5,7,9-11,15H,3-4,6H2,1-2H3/t7-,9+,10+,11+,13-/m1/s1
InChIKeyVFTXIEUWKNYORW-JOROOKJOSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

Scabrolide A
CID 637063
(1S,4R,10S,11R,13S,16S)-11-hydroxy-11-methyl-4-prop-1-en-2-yl-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-2(8)-ene-6,9,15-trione
CID 101222668
(3aR,4R,5R,6aS)-Hexahydro-5-hydroxy-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[b]furan-2-one
CID 12895812
methyl (3aR,4S,5S,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-carboxylate
CID 70525399
(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxyoct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70526715
(3aR,4S,5R,6aR)-4-(4-fluoro-1-hydroxy-4-methyloct-1-enyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70592704
(3aR,4R,5R,6aS)-5-hydroxy-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12895813
(1R,3S,6S,8S,9S)-8-hydroxy-8-methyl-2-methylidene-5-oxatricyclo[4.2.1.03,9]nonan-4-one
CID 25268166
5-[(3aR,4R,5R,6aS)-5-hydroxy-4-(2-oxoethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 91228724
(1S,4S,6R,7S,11S)-6-hydroxy-6-methyl-10-(2-prop-1-en-2-ylpent-4-ynyl)-3-oxatricyclo[5.3.1.04,11]undec-9-ene-2,8-dione
CID 155933436
(1'S,2'S,4'R,10'S,11'R,13'S,16'S)-11'-hydroxy-11'-methyl-4'-prop-1-en-2-ylspiro[1,3-dioxolane-2,6'-14-oxatetracyclo[8.5.1.02,8.013,16]hexadec-8-ene]-15'-one
CID 164674481
(1R,4S,6R,11R)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-7-en-2-one
CID 166441323

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one?
The IUPAC name of (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) is (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one.
What is the SMILES notation for (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one?
The canonical SMILES for (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one is CCOC1=CC[C@H]2C(=O)O[C@H]3C[C@@](C)(O)[C@@H]1[C@H]32.
What is the InChIKey of (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one?
The InChIKey is VFTXIEUWKNYORW-JOROOKJOSA-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/h5,7,9-11,15H,3-4,6H2,1-2H3/t7-,9+,10+,11+,13-/m1/s1.
What are the key properties of (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one?
(1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one has a molecular weight of 238.28 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7S,11S)-8-ethoxy-6-hydroxy-6-methyl-3-oxatricyclo[5.3.1.04,11]undec-8-en-2-one is sourced from PubChem (CID 166441325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).