(1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one

C15H20O2 — CID 12814296

IUPAC(1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one
SMILESC=C1CC=C[C@@]23CO[C@@H]([C@@H]12)[C@H](C(C)C)CC3=O
InChIInChI=1S/C15H20O2/c1-9(2)11-7-12(16)15-6-4-5-10(3)13(15)14(11)17-8-15/h4,6,9,11,13-14H,3,5,7-8H2,1-2H3/t11-,13+,14+,15-/m0/s1
InChIKeyTYWRMTYJLKIUFN-MYPMTAMASA-N
MW232.32 g/mol
LogP2.75
Rot. Bonds1

About (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one

(1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one (PubChem CID 12814296) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one.

Molecular Properties

Compound Name(1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one
PubChem CID12814296
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one
SMILESC=C1CC=C[C@@]23CO[C@@H]([C@@H]12)[C@H](C(C)C)CC3=O
InChIInChI=1S/C15H20O2/c1-9(2)11-7-12(16)15-6-4-5-10(3)13(15)14(11)17-8-15/h4,6,9,11,13-14H,3,5,7-8H2,1-2H3/t11-,13+,14+,15-/m0/s1
InChIKeyTYWRMTYJLKIUFN-MYPMTAMASA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.75
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

(3S,3aS,5aR,9aR,9bS)-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 10900577
(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylene-3a,5,5a,9,9a,9b-hexahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione
CID 642923
(3S,3aS,5aR,9aS,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,6-dione
CID 10562368
(3S,3aS,5aS,9aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 11064695
(3S,3aS,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 11117930
Callitrisin
CID 91699588
(3R,3aS,4aS,8aS,9aS)-3,5,8a-trimethyl-3,3a,4,4a,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 145969378
Eutyscoparin B
CID 164616708
3,5a,9-Trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 14166171
(3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 46186107
(3R,3aR,4aR,8aS,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 163017020
(3R,3aR,4aS,8aR,9aR)-3,8a-dimethyl-5-methylidene-3a,4,4a,6,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2-one
CID 163017021

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one?
The IUPAC name of (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one (CID 12814296) is (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one.
What is the SMILES notation for (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one?
The canonical SMILES for (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one is C=C1CC=C[C@@]23CO[C@@H]([C@@H]12)[C@H](C(C)C)CC3=O.
What is the InChIKey of (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one?
The InChIKey is TYWRMTYJLKIUFN-MYPMTAMASA-N. The full InChI is InChI=1S/C15H20O2/c1-9(2)11-7-12(16)15-6-4-5-10(3)13(15)14(11)17-8-15/h4,6,9,11,13-14H,3,5,7-8H2,1-2H3/t11-,13+,14+,15-/m0/s1.
What are the key properties of (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one?
(1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one has a molecular weight of 232.32 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7R,8S)-5-methylidene-8-propan-2-yl-12-oxatricyclo[5.3.2.01,6]dodec-2-en-10-one is sourced from PubChem (CID 12814296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).