(1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C23H30O — CID 177445375

IUPAC(1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCC(C)OCc1ccc([C@@H]2CC3C[C@@H]2C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C23H30O/c1-3-14(2)24-13-15-4-6-16(7-5-15)20-11-19-12-21(20)23-18-9-8-17(10-18)22(19)23/h4-9,14,17-23H,3,10-13H2,1-2H3/t14?,17?,18?,19?,20-,21-,22?,23?/m0/s1
InChIKeyJCWLWSIHOIPVMH-NEGGLNETSA-N
MW322.49 g/mol
LogP5.56
Rot. Bonds5

About (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

(1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 177445375) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID177445375
Molecular FormulaC23H30O
Molecular Weight322.49 g/mol
Exact Mass322.23
IUPAC Name(1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESCCC(C)OCc1ccc([C@@H]2CC3C[C@@H]2C2C4C=CC(C4)C32)cc1
InChIInChI=1S/C23H30O/c1-3-14(2)24-13-15-4-6-16(7-5-15)20-11-19-12-21(20)23-18-9-8-17(10-18)22(19)23/h4-9,14,17-23H,3,10-13H2,1-2H3/t14?,17?,18?,19?,20-,21-,22?,23?/m0/s1
InChIKeyJCWLWSIHOIPVMH-NEGGLNETSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 177445375) is (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is CCC(C)OCc1ccc([C@@H]2CC3C[C@@H]2C2C4C=CC(C4)C32)cc1.
What is the InChIKey of (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is JCWLWSIHOIPVMH-NEGGLNETSA-N. The full InChI is InChI=1S/C23H30O/c1-3-14(2)24-13-15-4-6-16(7-5-15)20-11-19-12-21(20)23-18-9-8-17(10-18)22(19)23/h4-9,14,17-23H,3,10-13H2,1-2H3/t14?,17?,18?,19?,20-,21-,22?,23?/m0/s1.
What are the key properties of (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 322.49 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9R)-9-[4-(butan-2-yloxymethyl)phenyl]tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 177445375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).