(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one

C18H26O2 — CID 11659116

IUPAC(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
SMILESC=CC[C@H]1C(=O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C18H26O2/c1-5-6-13-14(19)9-15-16-11(4)7-8-12(10(2)3)17(16)18(13)20-15/h5,7,10,12-13,15-18H,1,6,8-9H2,2-4H3/t12-,13+,15-,16-,17-,18+/m1/s1
InChIKeyQHKQAJSIOQHNHR-OPICCCTDSA-N
MW274.40 g/mol
LogP3.77
Rot. Bonds3

About (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one

(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one (PubChem CID 11659116) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
PubChem CID11659116
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one
SMILESC=CC[C@H]1C(=O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C
InChIInChI=1S/C18H26O2/c1-5-6-13-14(19)9-15-16-11(4)7-8-12(10(2)3)17(16)18(13)20-15/h5,7,10,12-13,15-18H,1,6,8-9H2,2-4H3/t12-,13+,15-,16-,17-,18+/m1/s1
InChIKeyQHKQAJSIOQHNHR-OPICCCTDSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one with MolForge

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Related Compounds

[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 101345065
(1R,2R,6R)-3-methyl-2-(2-methylpent-4-enyl)-6-propan-2-ylcyclohex-3-ene-1-carbaldehyde
CID 59987661
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
(4aS,8S,8aS)-5-methyl-2-methylidene-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-1-one
CID 162924579
5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one
CID 135042256
(1S,2R,4S,7R,8R,9R,10R,14S)-3,7,13-trimethyl-10-propan-2-yl-15,16-dioxatetracyclo[6.6.1.12,7.09,14]hexadec-12-en-4-ol
CID 102371789
(9-acetyloxy-12-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) 2-hydroxybutanoate
CID 163045521
2-propan-2-yl-4-prop-2-enyl-1a,2,2a,5a,6,6a-hexahydrooxireno[2,3-f]isoindole-3,5-dione
CID 87332236
[(1R,2R,3R,7S,8R,10S,11S,14R)-10,14-dihydroxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 134762171
(Z)-4-[(1R,3R,3aR,7R,7aR)-4-methyl-7-propan-2-yl-3-prop-2-ynyl-1,3,3a,6,7,7a-hexahydro-2-benzofuran-1-yl]pent-3-en-1-ol
CID 11208878
[(1R,2R,6R,7R,8R,9R,10S,12Z)-9-hydroxy-6-[(2R)-1-hydroxypropan-2-yl]-3,9,13-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-3,12-dien-10-yl] acetate
CID 102259893

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
The IUPAC name of (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one (CID 11659116) is (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one.
What is the SMILES notation for (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
The canonical SMILES for (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one is C=CC[C@H]1C(=O)C[C@H]2O[C@@H]1[C@H]1[C@@H]2C(C)=CC[C@@H]1C(C)C.
What is the InChIKey of (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
The InChIKey is QHKQAJSIOQHNHR-OPICCCTDSA-N. The full InChI is InChI=1S/C18H26O2/c1-5-6-13-14(19)9-15-16-11(4)7-8-12(10(2)3)17(16)18(13)20-15/h5,7,10,12-13,15-18H,1,6,8-9H2,2-4H3/t12-,13+,15-,16-,17-,18+/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one?
(1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one has a molecular weight of 274.40 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R,9R)-3-methyl-6-propan-2-yl-9-prop-2-enyl-12-oxatricyclo[6.3.1.02,7]dodec-3-en-10-one is sourced from PubChem (CID 11659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).