(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene

C12H18O — CID 22829453

IUPAC(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene
SMILESCC1=C[C@H]2CC[C@H]3CCC[C@@]3(C1)O2
InChIInChI=1S/C12H18O/c1-9-7-11-5-4-10-3-2-6-12(10,8-9)13-11/h7,10-11H,2-6,8H2,1H3/t10-,11-,12+/m1/s1
InChIKeyVKJOIHZXKNRQPJ-UTUOFQBUSA-N
MW178.28 g/mol
LogP3.05
Rot. Bonds

About (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene

(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene (PubChem CID 22829453) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene.

Molecular Properties

Compound Name(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene
PubChem CID22829453
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene
SMILESCC1=C[C@H]2CC[C@H]3CCC[C@@]3(C1)O2
InChIInChI=1S/C12H18O/c1-9-7-11-5-4-10-3-2-6-12(10,8-9)13-11/h7,10-11H,2-6,8H2,1H3/t10-,11-,12+/m1/s1
InChIKeyVKJOIHZXKNRQPJ-UTUOFQBUSA-N
XLogP3.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,7-dimethyl-3,9-dioxabicyclo[3.3.1]non-6-ene
CID 72755567
(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodecane
CID 23327517
(7aR,10aS,10bS)-2-methyl-4,6,7,7a,8,9,10,10b-octahydro-3H-cyclopenta[a]quinolizin-10a-ol
CID 10899801
4,7,9-trimethylspiro[4.5]dec-8-ene
CID 141056320
(1S,4R,5R,8R)-2-methyltricyclo[6.3.0.01,5]undec-2-en-4-ol
CID 10678898
(1S,5R,9S)-13-oxatricyclo[7.3.1.01,5]tridecan-9-ol
CID 10559802
(1S,5R,9S)-12-oxatricyclo[7.2.1.01,5]dodecan-9-ol
CID 15833764
(1S,5R,8R)-10-methyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 14668676
3-[(3aS,7aS)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-methylfuran
CID 154722371
1-bicyclo[3.1.0]hexanyl(trimethyl)silane
CID 122403764
(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
CID 101365491
(4S,5R,7S)-4,7-dimethyl-6-oxaspiro[4.5]decane
CID 102399716

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene?
The IUPAC name of (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene (CID 22829453) is (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene.
What is the SMILES notation for (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene?
The canonical SMILES for (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene is CC1=C[C@H]2CC[C@H]3CCC[C@@]3(C1)O2.
What is the InChIKey of (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene?
The InChIKey is VKJOIHZXKNRQPJ-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H18O/c1-9-7-11-5-4-10-3-2-6-12(10,8-9)13-11/h7,10-11H,2-6,8H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene?
(1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene has a molecular weight of 178.28 g/mol, XLogP of 3.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-10-methyl-12-oxatricyclo[6.3.1.01,5]dodec-9-ene is sourced from PubChem (CID 22829453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).