(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one

C16H24O2 — CID 11736777

IUPAC(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one
SMILESCC1=C[C@@H]2CC(OC(C)C)C(=O)[C@@]23[C@H](C)CC[C@@H]13
InChIInChI=1S/C16H24O2/c1-9(2)18-14-8-12-7-10(3)13-6-5-11(4)16(12,13)15(14)17/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12-,13+,14?,16+/m1/s1
InChIKeyIRNACYAHJJBMPE-IVKUSVFPSA-N
MW248.37 g/mol
LogP3.36
Rot. Bonds2

About (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one

(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one (PubChem CID 11736777) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one.

Molecular Properties

Compound Name(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one
PubChem CID11736777
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one
SMILESCC1=C[C@@H]2CC(OC(C)C)C(=O)[C@@]23[C@H](C)CC[C@@H]13
InChIInChI=1S/C16H24O2/c1-9(2)18-14-8-12-7-10(3)13-6-5-11(4)16(12,13)15(14)17/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12-,13+,14?,16+/m1/s1
InChIKeyIRNACYAHJJBMPE-IVKUSVFPSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one with MolForge

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Related Compounds

[(3R,3aR,3bR,4R,6aS)-3,3a,5,5-tetramethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-4-yl] acetate
CID 102204172
(1R,3S,8R,10S,11R,12R)-10-hydroxy-8,11-dimethyl-12-propan-2-yltetracyclo[6.6.0.01,11.03,7]tetradec-6-en-9-one
CID 134951198
methyl 4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]butanoate
CID 135022302
(1S,4R,7R,8R,11E,15S)-7-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8,12-dimethyl-18-oxatricyclo[13.2.1.04,8]octadec-11-ene-3,17-dione
CID 177578969
[(3aS,3bS,4S,6aR)-7,7-dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl] hexanoate
CID 330264
(5R,8R,11S)-11-methoxy-2,6,6,8-tetramethyltricyclo[6.3.0.01,5]undec-2-en-4-one
CID 101607655
(7,7-Dimethyl-2,3,3a,3b,4,5,6,6a-octahydrocyclopenta[a]pentalen-4-yl) hexanoate
CID 4215526
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2,3-di(propan-2-yloxy)-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11290513
[(1R,3aR,7aS)-3a,7a-dimethyl-5-oxo-1,2,3,6,6a,7-hexahydrocyclopenta[a]pentalen-1-yl] 2,2-dimethylpropanoate
CID 11358253
(3aS,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-6a,7-dihydro-6H-cyclopenta[a]pentalen-1-one
CID 11380320
(3S,3aS,4R,6aR)-4-but-2-ynyl-3-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-6-one
CID 101348143
(4E,8E)-10-[(3S,3aS,4R,5S,6aR)-4-but-2-ynyl-3,5-dimethyl-6-oxo-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]furan-5-yl]-4,8-dimethyldeca-4,8-dienal
CID 101348148

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one?
The IUPAC name of (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one (CID 11736777) is (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one.
What is the SMILES notation for (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one?
The canonical SMILES for (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one is CC1=C[C@@H]2CC(OC(C)C)C(=O)[C@@]23[C@H](C)CC[C@@H]13.
What is the InChIKey of (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one?
The InChIKey is IRNACYAHJJBMPE-IVKUSVFPSA-N. The full InChI is InChI=1S/C16H24O2/c1-9(2)18-14-8-12-7-10(3)13-6-5-11(4)16(12,13)15(14)17/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12-,13+,14?,16+/m1/s1.
What are the key properties of (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one?
(1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,11R)-7,11-dimethyl-3-propan-2-yloxytricyclo[6.3.0.01,5]undec-6-en-2-one is sourced from PubChem (CID 11736777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).