(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one

C13H18O — CID 102595372

IUPAC(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
SMILESC=C1C[C@H]2CC[C@]3(CCC[C@@H]3C1)C2=O
InChIInChI=1S/C13H18O/c1-9-7-10-4-6-13(12(10)14)5-2-3-11(13)8-9/h10-11H,1-8H2/t10-,11-,13+/m1/s1
InChIKeyNKOPADHBRPAFCS-WZRBSPASSA-N
MW190.29 g/mol
LogP3.10
Rot. Bonds

About (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one

(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one (PubChem CID 102595372) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one.

Molecular Properties

Compound Name(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
PubChem CID102595372
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one
SMILESC=C1C[C@H]2CC[C@]3(CCC[C@@H]3C1)C2=O
InChIInChI=1S/C13H18O/c1-9-7-10-4-6-13(12(10)14)5-2-3-11(13)8-9/h10-11H,1-8H2/t10-,11-,13+/m1/s1
InChIKeyNKOPADHBRPAFCS-WZRBSPASSA-N
XLogP3.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
The IUPAC name of (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one (CID 102595372) is (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one.
What is the SMILES notation for (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
The canonical SMILES for (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one is C=C1C[C@H]2CC[C@]3(CCC[C@@H]3C1)C2=O.
What is the InChIKey of (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
The InChIKey is NKOPADHBRPAFCS-WZRBSPASSA-N. The full InChI is InChI=1S/C13H18O/c1-9-7-10-4-6-13(12(10)14)5-2-3-11(13)8-9/h10-11H,1-8H2/t10-,11-,13+/m1/s1.
What are the key properties of (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one?
(1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one has a molecular weight of 190.29 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R)-7-methylidenetricyclo[7.2.1.01,5]dodecan-12-one is sourced from PubChem (CID 102595372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).