(1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one

C15H22O2 — CID 11736467

IUPAC(1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
SMILESCC1=C[C@@]23COCCC[C@H]2C[C@@H]1C(C)(C)C3=O
InChIInChI=1S/C15H22O2/c1-10-8-15-9-17-6-4-5-11(15)7-12(10)14(2,3)13(15)16/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKeyKSZGOMBGUHSLOK-SLEUVZQESA-N
MW234.34 g/mol
LogP2.97
Rot. Bonds

About (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one

(1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one (PubChem CID 11736467) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one.

Molecular Properties

Compound Name(1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
PubChem CID11736467
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one
SMILESCC1=C[C@@]23COCCC[C@H]2C[C@@H]1C(C)(C)C3=O
InChIInChI=1S/C15H22O2/c1-10-8-15-9-17-6-4-5-11(15)7-12(10)14(2,3)13(15)16/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,15+/m0/s1
InChIKeyKSZGOMBGUHSLOK-SLEUVZQESA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.97
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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CID 155282
3,6,9-Trimethyl-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one
CID 164671241
(1S,5S)-6-ethyl-5-methyl-19-oxapentacyclo[10.5.2.01,13.02,10.05,9]nonadeca-6,12-dien-15-one
CID 53918839
(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
[(4aR,4bS,7S,8S,8aR)-7-ethyl-7,8-dimethyl-2-oxo-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-4-yl] acetate
CID 67893204
1-[(4bR,7S)-7-methoxy-1,2,4b-trimethyl-1,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-2-yl]ethanone
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,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
The IUPAC name of (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one (CID 11736467) is (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one.
What is the SMILES notation for (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
The canonical SMILES for (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one is CC1=C[C@@]23COCCC[C@H]2C[C@@H]1C(C)(C)C3=O.
What is the InChIKey of (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
The InChIKey is KSZGOMBGUHSLOK-SLEUVZQESA-N. The full InChI is InChI=1S/C15H22O2/c1-10-8-15-9-17-6-4-5-11(15)7-12(10)14(2,3)13(15)16/h8,11-12H,4-7,9H2,1-3H3/t11-,12-,15+/m0/s1.
What are the key properties of (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one?
(1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one has a molecular weight of 234.34 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,9S)-10,10,13-trimethyl-3-oxatricyclo[7.2.2.01,7]tridec-12-en-11-one is sourced from PubChem (CID 11736467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).