(8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one

C12H14O3 — CID 101126312

IUPAC(8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one
SMILESCC1=C2C=C[C@H](C=C1)C(=O)OCCCO2
InChIInChI=1S/C12H14O3/c1-9-3-4-10-5-6-11(9)14-7-2-8-15-12(10)13/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyILWTZZUOJMOUPI-JTQLQIEISA-N
MW206.24 g/mol
LogP1.97
Rot. Bonds

About (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one

(8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one (PubChem CID 101126312) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one.

Molecular Properties

Compound Name(8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one
PubChem CID101126312
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name(8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one
SMILESCC1=C2C=C[C@H](C=C1)C(=O)OCCCO2
InChIInChI=1S/C12H14O3/c1-9-3-4-10-5-6-11(9)14-7-2-8-15-12(10)13/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1
InChIKeyILWTZZUOJMOUPI-JTQLQIEISA-N
XLogP1.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one with MolForge

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Related Compounds

Ethyl 2-oxo-2H-cyclohepta[b]furan-3-carboxylate
CID 589812
3-Methyl-cyclohepta[b]furan-2-one
CID 12868284
Ethyl 2,5,7-trimethyloxepine-4-carboxylate
CID 13841275
(r,s)-2,6-Dimethyl-6h-pyran-3-carboxylic acid methyl ester
CID 10888308
ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate
CID 11171802
(3-Methylcyclohepta-1,4,6-trien-1-yl) acetate
CID 12220492
Dimethyl 2-(2-prop-2-enoyloxyethyl)oxepine-4,5-dicarboxylate
CID 13551968
Dimethyl 2,7-dimethyloxepine-4,5-dicarboxylate
CID 85699922
Dimethyl 2-methyloxepine-4,5-dicarboxylate
CID 85699933
tert-butyl 2H-cyclohepta[b]furan-3-carboxylate
CID 101771628
tert-butyl 6-methyl-2H-cyclohepta[b]furan-3-carboxylate
CID 101773969
[(8aS)-3,8a-dihydro-1H-cyclohepta[c]furan-6-yl] acetate
CID 102129899

Frequently Asked Questions

What is the IUPAC name of (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one?
The IUPAC name of (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one (CID 101126312) is (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one.
What is the SMILES notation for (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one?
The canonical SMILES for (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one is CC1=C2C=C[C@H](C=C1)C(=O)OCCCO2.
What is the InChIKey of (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one?
The InChIKey is ILWTZZUOJMOUPI-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O3/c1-9-3-4-10-5-6-11(9)14-7-2-8-15-12(10)13/h3-6,10H,2,7-8H2,1H3/t10-/m0/s1.
What are the key properties of (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one?
(8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one has a molecular weight of 206.24 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-11-methyl-2,6-dioxabicyclo[6.3.2]trideca-1(11),9,12-trien-7-one is sourced from PubChem (CID 101126312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).