(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one

C13H16O3 — CID 86758089

IUPAC(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@@H]1[C@@H]1O[C@H]2C2=C1CCCC2
InChIInChI=1S/C13H16O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12/h6,9-12H,2-5H2,1H3/t6-,9+,10+,11+,12-/m0/s1
InChIKeyCJQHVPXJEUTTSY-XQFKGYICSA-N
MW220.27 g/mol
LogP1.82
Rot. Bonds

About (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one

(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one (PubChem CID 86758089) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one.

Molecular Properties

Compound Name(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
PubChem CID86758089
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one
SMILESC[C@@H]1OC(=O)[C@@H]2[C@@H]1[C@@H]1O[C@H]2C2=C1CCCC2
InChIInChI=1S/C13H16O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12/h6,9-12H,2-5H2,1H3/t6-,9+,10+,11+,12-/m0/s1
InChIKeyCJQHVPXJEUTTSY-XQFKGYICSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one with MolForge

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Related Compounds

12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
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CID 14134914
(3aS,3bS,11aS,11bR)-3a,3b,4,5,6,7,8,9,10,11,11a,11b-dodecahydrophenanthro[9,10-c]furan-1,3-dione
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(1S,5R,6S)-6-(2-ethyl-1,3-dithian-2-yl)-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
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(1S,4S,5R,6R)-6-butyl-4-methyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 14979490
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
CID 11099186
(1R,3aR,8aR,9S,9aR)-9-hydroxy-1-methyl-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one;(3R,3aR,4S,4aR,8aR)-4-hydroxy-3-methyl-3a,4,4a,5,6,7,8,8a-octahydro-3H-benzo[f][2]benzofuran-1-one;(1S,2R,7S,8R,9S,12R,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradecan-10-one
CID 160808268
(1S,3aS,8aR,9R,9aR)-1-methyl-9-(2-trimethylsilylethynyl)-3a,5,6,7,8,8a,9,9a-octahydro-1H-benzo[f][2]benzofuran-3-one
CID 10828236
7,8-dimethylbicyclo[4.2.0]oct-1(6)-ene
CID 71341111
(1R,8S,9R,13S,15R)-15-methyl-14-oxatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),11-dien-6-one
CID 11276282

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one?
The IUPAC name of (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one (CID 86758089) is (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one.
What is the SMILES notation for (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one?
The canonical SMILES for (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one is C[C@@H]1OC(=O)[C@@H]2[C@@H]1[C@@H]1O[C@H]2C2=C1CCCC2.
What is the InChIKey of (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one?
The InChIKey is CJQHVPXJEUTTSY-XQFKGYICSA-N. The full InChI is InChI=1S/C13H16O3/c1-6-9-10(13(14)15-6)12-8-5-3-2-4-7(8)11(9)16-12/h6,9-12H,2-5H2,1H3/t6-,9+,10+,11+,12-/m0/s1.
What are the key properties of (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one?
(1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one has a molecular weight of 220.27 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9R,12S,13S)-12-methyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradec-2(7)-en-10-one is sourced from PubChem (CID 86758089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).