(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione

C15H18O3 — CID 163012343

IUPAC(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
SMILESCC1=CCC[C@@H]2C(=O)O[C@H]3[C@@H]2C(=CC3(C)C)C1=O
InChIInChI=1S/C15H18O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h5,7,9,11,13H,4,6H2,1-3H3/t9-,11-,13-/m0/s1
InChIKeyQXLSQEJYLGGONF-GAFUQQFSSA-N
MW246.31 g/mol
LogP2.42
Rot. Bonds

About (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione

(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione (PubChem CID 163012343) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione.

Molecular Properties

Compound Name(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
PubChem CID163012343
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
SMILESCC1=CCC[C@@H]2C(=O)O[C@H]3[C@@H]2C(=CC3(C)C)C1=O
InChIInChI=1S/C15H18O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h5,7,9,11,13H,4,6H2,1-3H3/t9-,11-,13-/m0/s1
InChIKeyQXLSQEJYLGGONF-GAFUQQFSSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Leukomisin
CID 167683
3,6,9-Trimethyl-3,3A,4,5,9A,9B-Hexahydroazuleno(4,5-B)Furan-2,7-Dione
CID 291264
(1S,3E,5R,9S)-3-methyl-8,12-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,16(19)-diene-7,13,17-trione
CID 24970922
Yonarolide
CID 15227437
(3S,3aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 16760094
(3S,9aS,9bS)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 102056196
Achillin
CID 442139
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 716109
(1S,4S,9Z,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione
CID 21724970
(3aS,9aR,9bR)-6,9-dimethyl-3-methylidene-3a,4,9a,9b-tetrahydroazuleno[4,5-b]furan-2,5,7-trione
CID 134840418
(3S,3aS,9aR,9bR)-3,6,9-trimethyl-3-(2-methylpropyl)-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 101222503
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione?
The IUPAC name of (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione (CID 163012343) is (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione.
What is the SMILES notation for (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione?
The canonical SMILES for (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione is CC1=CCC[C@@H]2C(=O)O[C@H]3[C@@H]2C(=CC3(C)C)C1=O.
What is the InChIKey of (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione?
The InChIKey is QXLSQEJYLGGONF-GAFUQQFSSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-5-4-6-9-11-10(12(8)16)7-15(2,3)13(11)18-14(9)17/h5,7,9,11,13H,4,6H2,1-3H3/t9-,11-,13-/m0/s1.
What are the key properties of (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione?
(1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione has a molecular weight of 246.31 g/mol, XLogP of 2.42, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,13S)-5,5,9-trimethyl-3-oxatricyclo[5.5.1.04,13]trideca-6,9-diene-2,8-dione is sourced from PubChem (CID 163012343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).