9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C27H26O — CID 172832507

IUPAC9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CC(COc4cccc5cc6ccccc6cc45)C(C3)C21
InChIInChI=1S/C27H26O/c1-2-5-17-13-23-18(10-16(17)4-1)6-3-7-25(23)28-15-22-12-21-14-24(22)27-20-9-8-19(11-20)26(21)27/h1-10,13,19-22,24,26-27H,11-12,14-15H2
InChIKeyVRWAOINHYWFXHB-UHFFFAOYSA-N
MW366.50 g/mol
LogP6.47
Rot. Bonds3

About 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 172832507) has the molecular formula C27H26O and a molecular weight of 366.50 g/mol. Its IUPAC name is 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID172832507
Molecular FormulaC27H26O
Molecular Weight366.50 g/mol
Exact Mass366.20
IUPAC Name9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=CC2CC1C1C3CC(COc4cccc5cc6ccccc6cc45)C(C3)C21
InChIInChI=1S/C27H26O/c1-2-5-17-13-23-18(10-16(17)4-1)6-3-7-25(23)28-15-22-12-21-14-24(22)27-20-9-8-19(11-20)26(21)27/h1-10,13,19-22,24,26-27H,11-12,14-15H2
InChIKeyVRWAOINHYWFXHB-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 56.47
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-anthracen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 172821425
9-naphthalen-1-yloxytetracyclo[6.2.1.13,6.02,7]dodec-4-ene
CID 139978466
5-(anthracen-1-yloxymethyl)bicyclo[2.2.1]hept-2-en-7-one
CID 172751699
4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl phosphite
CID 21125075
2-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenol
CID 146533969
[2,3-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl)phenyl] dihydrogen phosphite
CID 90475420
1-anthracen-1-ylperoxyanthracene
CID 87977353
1-prop-2-enoxyanthracene
CID 141089148
ethyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891328
1-nonoxyanthracene
CID 86193569
2,2-bis(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethoxymethyl)butan-1-ol
CID 71218355
1-(3-phenylsulfanylpropoxy)anthracene
CID 158373238

Frequently Asked Questions

What is the IUPAC name of 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 172832507) is 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is C1=CC2CC1C1C3CC(COc4cccc5cc6ccccc6cc45)C(C3)C21.
What is the InChIKey of 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is VRWAOINHYWFXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26O/c1-2-5-17-13-23-18(10-16(17)4-1)6-3-7-25(23)28-15-22-12-21-14-24(22)27-20-9-8-19(11-20)26(21)27/h1-10,13,19-22,24,26-27H,11-12,14-15H2.
What are the key properties of 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 366.50 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(anthracen-1-yloxymethyl)tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 172832507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).