5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one

C15H18O3 — CID 72982958

IUPAC5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
SMILESCC1=CCCC2(C)OC2C(=O)c2c(C)coc2C1
InChIInChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3
InChIKeyCVIVANCKIBYAOP-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.21
Rot. Bonds

About 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one

5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one (PubChem CID 72982958) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one.

Molecular Properties

Compound Name5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
PubChem CID72982958
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
SMILESCC1=CCCC2(C)OC2C(=O)c2c(C)coc2C1
InChIInChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3
InChIKeyCVIVANCKIBYAOP-UHFFFAOYSA-N
XLogP3.21
TPSA42.74 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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Glechomafuran
CID 100215
Furanogermenone
CID 6439596
Isofuranodienone
CID 5317425
Furanodienone
CID 6506548
(3R,5S,8E)-5,9,14-Trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one
CID 71694446
8a-hydroxy-1,8-dimethyl-5-methylidene-5a,6,7,8-tetrahydro-4H-azuleno[6,5-b]furan-9-one
CID 75144776
[(1S,2R,4R,10S,12R,14S,15S)-7-formyl-12-methyl-4-(2-methyloxiran-2-yl)-17-oxo-11,16,18,19-tetraoxapentacyclo[12.2.2.16,9.01,15.010,12]nonadeca-6,8-dien-2-yl] acetate
CID 44566484
Linderane
CID 6915739
Rose furan epoxide
CID 6428926
Scabequinone
CID 10801302
(1R,2S,4S,10R,12R,14R,15R)-2-(Acetyloxy)-12-methyl-4-(1-methylethenyl)-17-oxo-11,16,18,19-tetraoxapentacyclo(12.2.2.16,9.01,15.010,12)nonadeca-6,8-diene-7-carboxaldehyde
CID 108179
7-epi-7,8-Di-O-acetyllophodiol A
CID 16099478

Frequently Asked Questions

What is the IUPAC name of 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one?
The IUPAC name of 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one (CID 72982958) is 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one.
What is the SMILES notation for 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one?
The canonical SMILES for 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one is CC1=CCCC2(C)OC2C(=O)c2c(C)coc2C1.
What is the InChIKey of 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one?
The InChIKey is CVIVANCKIBYAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-5-4-6-15(3)14(18-15)13(16)12-10(2)8-17-11(12)7-9/h5,8,14H,4,6-7H2,1-3H3.
What are the key properties of 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one?
5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one has a molecular weight of 246.31 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,14-trimethyl-4,12-dioxatricyclo[9.3.0.03,5]tetradeca-1(11),8,13-trien-2-one is sourced from PubChem (CID 72982958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).