(1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one

C15H20O2 — CID 66557276

IUPAC(1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one
SMILESC[C@]12CCCCCC3=CC(=O)C=C[C@@]31OCC2
InChIInChI=1S/C15H20O2/c1-14-7-4-2-3-5-12-11-13(16)6-8-15(12,14)17-10-9-14/h6,8,11H,2-5,7,9-10H2,1H3/t14-,15-/m1/s1
InChIKeySCGQJWBEHZMIDC-HUUCEWRRSA-N
MW232.32 g/mol
LogP3.18
Rot. Bonds

About (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one

(1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one (PubChem CID 66557276) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one.

Molecular Properties

Compound Name(1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one
PubChem CID66557276
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one
SMILESC[C@]12CCCCCC3=CC(=O)C=C[C@@]31OCC2
InChIInChI=1S/C15H20O2/c1-14-7-4-2-3-5-12-11-13(16)6-8-15(12,14)17-10-9-14/h6,8,11H,2-5,7,9-10H2,1H3/t14-,15-/m1/s1
InChIKeySCGQJWBEHZMIDC-HUUCEWRRSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,9aS)-2,2,3a-Trimethyl-3,3a,4,5-tetrahydroindeno[7a,1-b]furan-7(2H)-one
CID 66557190
(3aR,11aS)-3a-Methyl-3,3a,4,5,6,7-hexahydrobenzo[1,7]cyclohepta[1,2-b]furan-9(2H)-one
CID 66557191
(3aR,10aS)-3a-Methyl-3a,4,5,6-tetrahydro-2H-naphtho[8a,1-b]furan-8(3H)-one
CID 66557184
(4aR,12aS)-4a-Methyl-4,4a,5,6,7,8-hexahydro-2H-benzo[1,7]cyclohepta[1,2-b]pyran-10(3H)-one
CID 66557285
(4aR,13aS)-4a-Methyl-3,4,4a,5,6,7,8,9-octahydrobenzo[1,8]cycloocta[1,2-b]pyran-11(2H)-one
CID 66557308
(3aR)-3a-methyl-3,4,5,6-tetrahydro-2H-benzo[h][1]benzofuran-8-one
CID 71728845
(1R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one
CID 71728848
2,6,6,9-Tetramethyl-1-oxaspiro[4.5]deca-3,9-dien-8-one
CID 156702063
4-[(2R,5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
CID 159576346
4-[(2R)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
CID 159576347
4-[5-(3,3-Dimethylbutyl)-4-methylideneoxolan-2-yl]but-3-en-2-one
CID 159576348
(1E,4E)-1-(oxolan-2-yl)-5-(2,6,6-trimethylcyclohexen-1-yl)penta-1,4-dien-3-one
CID 45111218

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one?
The IUPAC name of (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one (CID 66557276) is (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one.
What is the SMILES notation for (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one?
The canonical SMILES for (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one is C[C@]12CCCCCC3=CC(=O)C=C[C@@]31OCC2.
What is the InChIKey of (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one?
The InChIKey is SCGQJWBEHZMIDC-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H20O2/c1-14-7-4-2-3-5-12-11-13(16)6-8-15(12,14)17-10-9-14/h6,8,11H,2-5,7,9-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one?
(1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one has a molecular weight of 232.32 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-methyl-2-oxatricyclo[9.4.0.01,5]pentadeca-11,14-dien-13-one is sourced from PubChem (CID 66557276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).