(1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one

C16H20O2 — CID 10634054

IUPAC(1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one
SMILESO=C1CCC(=C2C[C@H]3[C@@H]4CC(=O)[C@@H](C4)[C@H]3C2)CC1
InChIInChI=1S/C16H20O2/c17-12-3-1-9(2-4-12)10-5-13-11-7-15(14(13)6-10)16(18)8-11/h11,13-15H,1-8H2/t11-,13-,14-,15-/m0/s1
InChIKeyYHKBANIERIYRJY-MXAVVETBSA-N
MW244.33 g/mol
LogP3.06
Rot. Bonds

About (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one

(1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one (PubChem CID 10634054) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one.

Molecular Properties

Compound Name(1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one
PubChem CID10634054
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one
SMILESO=C1CCC(=C2C[C@H]3[C@@H]4CC(=O)[C@@H](C4)[C@H]3C2)CC1
InChIInChI=1S/C16H20O2/c17-12-3-1-9(2-4-12)10-5-13-11-7-15(14(13)6-10)16(18)8-11/h11,13-15H,1-8H2/t11-,13-,14-,15-/m0/s1
InChIKeyYHKBANIERIYRJY-MXAVVETBSA-N
XLogP3.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one?
The IUPAC name of (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one (CID 10634054) is (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one.
What is the SMILES notation for (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one?
The canonical SMILES for (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one is O=C1CCC(=C2C[C@H]3[C@@H]4CC(=O)[C@@H](C4)[C@H]3C2)CC1.
What is the InChIKey of (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one?
The InChIKey is YHKBANIERIYRJY-MXAVVETBSA-N. The full InChI is InChI=1S/C16H20O2/c17-12-3-1-9(2-4-12)10-5-13-11-7-15(14(13)6-10)16(18)8-11/h11,13-15H,1-8H2/t11-,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one?
(1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one has a molecular weight of 244.33 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7S)-4-(4-oxocyclohexylidene)tricyclo[5.2.1.02,6]decan-8-one is sourced from PubChem (CID 10634054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).