(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde

C13H16O — CID 130969396

IUPAC(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
SMILESO=C[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16O/c14-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h1-2,6-13H,3-5H2/t7-,8+,9-,10-,11-,12+,13-/m1/s1
InChIKeyABRZZRAVUVFMRK-PXECDYPOSA-N
MW188.27 g/mol
LogP2.28
Rot. Bonds1

About (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde

(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde (PubChem CID 130969396) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde.

Molecular Properties

Compound Name(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
PubChem CID130969396
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde
SMILESO=C[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C13H16O/c14-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h1-2,6-13H,3-5H2/t7-,8+,9-,10-,11-,12+,13-/m1/s1
InChIKeyABRZZRAVUVFMRK-PXECDYPOSA-N
XLogP2.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde?
The IUPAC name of (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde (CID 130969396) is (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde.
What is the SMILES notation for (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde?
The canonical SMILES for (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde is O=C[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@H]2[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde?
The InChIKey is ABRZZRAVUVFMRK-PXECDYPOSA-N. The full InChI is InChI=1S/C13H16O/c14-6-10-4-9-5-11(10)13-8-2-1-7(3-8)12(9)13/h1-2,6-13H,3-5H2/t7-,8+,9-,10-,11-,12+,13-/m1/s1.
What are the key properties of (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde?
(1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde has a molecular weight of 188.27 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,6S,7R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carbaldehyde is sourced from PubChem (CID 130969396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).