(1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one

C13H18O2 — CID 101221338

IUPAC(1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
SMILESCC1=C[C@@]23COCCC[C@H]2C[C@@H]1CC3=O
InChIInChI=1S/C13H18O2/c1-9-7-13-8-15-4-2-3-11(13)5-10(9)6-12(13)14/h7,10-11H,2-6,8H2,1H3/t10-,11+,13-/m1/s1
InChIKeyDNWACVVTXAPCKD-NTZNESFSSA-N
MW206.28 g/mol
LogP2.34
Rot. Bonds

About (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one

(1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one (PubChem CID 101221338) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one.

Molecular Properties

Compound Name(1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
PubChem CID101221338
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name(1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
SMILESCC1=C[C@@]23COCCC[C@H]2C[C@@H]1CC3=O
InChIInChI=1S/C13H18O2/c1-9-7-13-8-15-4-2-3-11(13)5-10(9)6-12(13)14/h7,10-11H,2-6,8H2,1H3/t10-,11+,13-/m1/s1
InChIKeyDNWACVVTXAPCKD-NTZNESFSSA-N
XLogP2.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
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(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,12-dien-15-one
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(1S,4R)-6-ethyl-4-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,12-dien-15-one
CID 53946419
[(1S)-1-(2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl)ethyl] acetate
CID 54034415
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CID 67893204
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CID 143532209
3-methoxy-1-[(1S)-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]propan-1-one
CID 156214918
4,4a,6,6a,7,8,9,10,10a,11a-decahydro-3H-benzo[c][1]benzoxepin-11-one
CID 163532269
1-[(2R,4aR,4bS,8aS,10aR)-2,4b,7,10a-tetramethyl-1-oxo-4a,5,6,8a,9,10-hexahydrophenanthren-2-yl]ethyl acetate
CID 9928111
(1S,4S,8R)-8-methoxy-1,6,8-trimethylbicyclo[2.2.2]oct-5-en-2-one
CID 10631669
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CID 11322327

Frequently Asked Questions

What is the IUPAC name of (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
The IUPAC name of (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one (CID 101221338) is (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one.
What is the SMILES notation for (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
The canonical SMILES for (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one is CC1=C[C@@]23COCCC[C@H]2C[C@@H]1CC3=O.
What is the InChIKey of (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
The InChIKey is DNWACVVTXAPCKD-NTZNESFSSA-N. The full InChI is InChI=1S/C13H18O2/c1-9-7-13-8-15-4-2-3-11(13)5-10(9)6-12(13)14/h7,10-11H,2-6,8H2,1H3/t10-,11+,13-/m1/s1.
What are the key properties of (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
(1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one has a molecular weight of 206.28 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9R)-13-methyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one is sourced from PubChem (CID 101221338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).