9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

C12H16O3 — CID 132602395

IUPAC9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC12CCCC(O1)C1=C(CCCC1=O)O2
InChIInChI=1S/C12H16O3/c1-12-7-3-6-10(15-12)11-8(13)4-2-5-9(11)14-12/h10H,2-7H2,1H3
InChIKeyVAHHNNXVJGVAMR-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.31
Rot. Bonds

About 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one

9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (PubChem CID 132602395) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.

Molecular Properties

Compound Name9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
PubChem CID132602395
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
SMILESCC12CCCC(O1)C1=C(CCCC1=O)O2
InChIInChI=1S/C12H16O3/c1-12-7-3-6-10(15-12)11-8(13)4-2-5-9(11)14-12/h10H,2-7H2,1H3
InChIKeyVAHHNNXVJGVAMR-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,9S)-9-(dimethylamino)-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one
CID 51009569
benzyl-[(1R,9S)-3-oxo-8-oxatricyclo[7.3.1.02,7]tridec-2(7)-en-9-yl]azanium
CID 7160116
(6aR,8aS,14bR)-6,6,8a-trimethyl-3,4,6a,7,8,14b-hexahydro-2H-chromeno[4,3-a]xanthen-1-one
CID 57393912
9-propan-2-yl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 10682779
3,7,8,9-tetrahydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
CID 163087354
(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 125477096
2,3,3-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
3,3-dimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 162688496
(1R,6R,9S)-6-methyl-7,10-dioxatricyclo[4.3.1.03,9]decan-8-one
CID 102096415
(1R,3S,6R,10R)-6,10-dimethyl-5,11-dioxatricyclo[4.3.2.03,10]undecan-4-one
CID 177482890
(4S)-4-ethyl-2-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 170742866
(1S,9R)-8-oxatricyclo[7.2.2.02,7]trideca-2(7),10-dien-3-one
CID 11469555

Frequently Asked Questions

What is the IUPAC name of 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The IUPAC name of 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one (CID 132602395) is 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one.
What is the SMILES notation for 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The canonical SMILES for 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is CC12CCCC(O1)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
The InChIKey is VAHHNNXVJGVAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-12-7-3-6-10(15-12)11-8(13)4-2-5-9(11)14-12/h10H,2-7H2,1H3.
What are the key properties of 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one?
9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one has a molecular weight of 208.26 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-8,13-dioxatricyclo[7.3.1.02,7]tridec-2(7)-en-3-one is sourced from PubChem (CID 132602395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).