(1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione

C15H18O3 — CID 162893279

IUPAC(1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
SMILESCC1=CCC[C@@]23C(=O)O[C@H]4[C@@H]2[C@@H](C1=O)[C@@H]3C4(C)C
InChIInChI=1S/C15H18O3/c1-7-5-4-6-15-9-8(10(7)16)11(15)14(2,3)12(9)18-13(15)17/h5,8-9,11-12H,4,6H2,1-3H3/t8-,9-,11+,12-,15+/m0/s1
InChIKeyOKZHLNWYFSWUMD-SZWMVFOSSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds

About (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione

(1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione (PubChem CID 162893279) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione.

Molecular Properties

Compound Name(1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
PubChem CID162893279
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
SMILESCC1=CCC[C@@]23C(=O)O[C@H]4[C@@H]2[C@@H](C1=O)[C@@H]3C4(C)C
InChIInChI=1S/C15H18O3/c1-7-5-4-6-15-9-8(10(7)16)11(15)14(2,3)12(9)18-13(15)17/h5,8-9,11-12H,4,6H2,1-3H3/t8-,9-,11+,12-,15+/m0/s1
InChIKeyOKZHLNWYFSWUMD-SZWMVFOSSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione with MolForge

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Related Compounds

(1S,4S,9Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 21724970
(4S,6S,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 102306506
(4S,6R,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 135025381
(1R,2S,4S,5S,8S,11Z,14R)-4,12-dimethyl-6-oxatetracyclo[6.5.1.02,4.05,14]tetradec-11-ene-7,13-dione
CID 101404203
(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 163012343
[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
CID 102204172
(9Z)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 122202700
(4S,6R,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 134957083
(1S,4S,6R,7S,9Z,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione
CID 139121615
(1R,2R,10S,12S,15S,16S)-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,7-diene-3,6,9,14-tetrone
CID 10979942
(3aR,4S,5R,6aS)-4-[(E)-4,4-dimethyloct-2-enoyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 13560257
(3aR,4S,5R,6aS)-4-(4,4-dimethyloct-2-enoyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 57063601

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione?
The IUPAC name of (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione (CID 162893279) is (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione.
What is the SMILES notation for (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione?
The canonical SMILES for (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione is CC1=CCC[C@@]23C(=O)O[C@H]4[C@@H]2[C@@H](C1=O)[C@@H]3C4(C)C.
What is the InChIKey of (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione?
The InChIKey is OKZHLNWYFSWUMD-SZWMVFOSSA-N. The full InChI is InChI=1S/C15H18O3/c1-7-5-4-6-15-9-8(10(7)16)11(15)14(2,3)12(9)18-13(15)17/h5,8-9,11-12H,4,6H2,1-3H3/t8-,9-,11+,12-,15+/m0/s1.
What are the key properties of (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione?
(1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione has a molecular weight of 246.31 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,6R,7S,13R)-5,5,9-trimethyl-3-oxatetracyclo[5.5.1.01,6.04,13]tridec-9-ene-2,8-dione is sourced from PubChem (CID 162893279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).