(1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

C12H16 — CID 10997345

IUPAC(1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C12H16/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-2,7-12H,3-6H2/t7-,8+,9+,10-,11+,12-
InChIKeyXBFJAVXCNXDMBH-WAODVVSYSA-N
MW160.26 g/mol
LogP2.85
Rot. Bonds

About (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene

(1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (PubChem CID 10997345) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.

Molecular Properties

Compound Name(1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
PubChem CID10997345
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name(1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene
SMILESC1=C[C@H]2C[C@@H]1[C@H]1[C@H]3CC[C@H](C3)[C@H]12
InChIInChI=1S/C12H16/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-2,7-12H,3-6H2/t7-,8+,9+,10-,11+,12-
InChIKeyXBFJAVXCNXDMBH-WAODVVSYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The IUPAC name of (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene (CID 10997345) is (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene.
What is the SMILES notation for (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The canonical SMILES for (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is C1=C[C@H]2C[C@@H]1[C@H]1[C@H]3CC[C@H](C3)[C@H]12.
What is the InChIKey of (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
The InChIKey is XBFJAVXCNXDMBH-WAODVVSYSA-N. The full InChI is InChI=1S/C12H16/c1-2-8-5-7(1)11-9-3-4-10(6-9)12(8)11/h1-2,7-12H,3-6H2/t7-,8+,9+,10-,11+,12-.
What are the key properties of (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene?
(1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene has a molecular weight of 160.26 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-4-ene is sourced from PubChem (CID 10997345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).