(1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene

C15H22O — CID 91749743

IUPAC(1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
SMILESCC1=CC[C@@H]2[C@@]3(C)CC[C@@H]4[C@H]3[C@]12OC4(C)C
InChIInChI=1S/C15H22O/c1-9-5-6-11-14(4)8-7-10-12(14)15(9,11)16-13(10,2)3/h5,10-12H,6-8H2,1-4H3/t10-,11-,12-,14-,15+/m1/s1
InChIKeyMMJLGRDTAHXVGD-FWZIUSJTSA-N
MW218.34 g/mol
LogP3.55
Rot. Bonds

About (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene

(1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene (PubChem CID 91749743) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene.

Molecular Properties

Compound Name(1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
PubChem CID91749743
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name(1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
SMILESCC1=CC[C@@H]2[C@@]3(C)CC[C@@H]4[C@H]3[C@]12OC4(C)C
InChIInChI=1S/C15H22O/c1-9-5-6-11-14(4)8-7-10-12(14)15(9,11)16-13(10,2)3/h5,10-12H,6-8H2,1-4H3/t10-,11-,12-,14-,15+/m1/s1
InChIKeyMMJLGRDTAHXVGD-FWZIUSJTSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene with MolForge

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Related Compounds

(1R,4S,7S,8S,12S)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
CID 21579278
2,6,10,10-Tetramethyl-11-oxatricyclo[7.2.1.01,5]dodec-2-ene
CID 142762292
(1R,4S,7S,8S,12R)-3,3,11-trimethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
CID 12152194
3,3,7,11-Tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
CID 73803994
(1R,4R,7S,8S,12S)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene
CID 163044212

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene?
The IUPAC name of (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene (CID 91749743) is (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene.
What is the SMILES notation for (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene?
The canonical SMILES for (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene is CC1=CC[C@@H]2[C@@]3(C)CC[C@@H]4[C@H]3[C@]12OC4(C)C.
What is the InChIKey of (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene?
The InChIKey is MMJLGRDTAHXVGD-FWZIUSJTSA-N. The full InChI is InChI=1S/C15H22O/c1-9-5-6-11-14(4)8-7-10-12(14)15(9,11)16-13(10,2)3/h5,10-12H,6-8H2,1-4H3/t10-,11-,12-,14-,15+/m1/s1.
What are the key properties of (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene?
(1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene has a molecular weight of 218.34 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,8R,12R)-3,3,7,11-tetramethyl-2-oxatetracyclo[5.4.1.01,8.04,12]dodec-10-ene is sourced from PubChem (CID 91749743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).