(1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

C15H18O3 — CID 162952707

IUPAC(1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@]213
InChIInChI=1S/C15H18O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7-9,11H,4,6H2,1-3H3/t8-,9-,11-,13+,14-,15-/m0/s1
InChIKeyDAGAGXCQQYCLAE-KHEJCETJSA-N
MW246.31 g/mol
LogP2.11
Rot. Bonds

About (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione

(1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione (PubChem CID 162952707) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione.

Molecular Properties

Compound Name(1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
PubChem CID162952707
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@]213
InChIInChI=1S/C15H18O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7-9,11H,4,6H2,1-3H3/t8-,9-,11-,13+,14-,15-/m0/s1
InChIKeyDAGAGXCQQYCLAE-KHEJCETJSA-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,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The IUPAC name of (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione (CID 162952707) is (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione.
What is the SMILES notation for (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The canonical SMILES for (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@]3(C)C(=O)C=C[C@]213.
What is the InChIKey of (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
The InChIKey is DAGAGXCQQYCLAE-KHEJCETJSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-9-4-6-13(2)14(3)10(16)5-7-15(13,14)11(9)18-12(8)17/h5,7-9,11H,4,6H2,1-3H3/t8-,9-,11-,13+,14-,15-/m0/s1.
What are the key properties of (1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione?
(1S,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-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,2S,5S,6S,9S,10S)-5,9,10-trimethyl-3-oxatetracyclo[7.4.0.01,10.02,6]tridec-12-ene-4,11-dione is sourced from PubChem (CID 162952707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).