(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one

C12H18O — CID 15638504

IUPAC(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one
SMILESO=C1CCCC[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C12H18O/c13-11-4-2-1-3-10-8-5-6-9(7-8)12(10)11/h8-10,12H,1-7H2/t8-,9+,10+,12-/m1/s1
InChIKeyZTDAOAGMOAXOIH-FYLLDIAZSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds

About (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one

(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one (PubChem CID 15638504) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one.

Molecular Properties

Compound Name(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one
PubChem CID15638504
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one
SMILESO=C1CCCC[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C12H18O/c13-11-4-2-1-3-10-8-5-6-9(7-8)12(10)11/h8-10,12H,1-7H2/t8-,9+,10+,12-/m1/s1
InChIKeyZTDAOAGMOAXOIH-FYLLDIAZSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,2S,6S,8R)-tricyclo[6.6.0.02,6]tetradecane-10,14-dione
CID 134971843
(1R,2R,9S,10S)-tricyclo[8.6.0.02,9]hexadecane-3,16-dione
CID 102059008
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
(1S,2S,8S,9S)-tricyclo[7.2.1.02,8]dodec-10-ene-3,12-dione
CID 98514939
3-chloro-2a,3,4,5,5a,6,6a,7,8,9,10,10a,10b,10c-tetradecahydroaceanthrylene-1,2-dione
CID 129363438
1a,1b,2,3,4,5,6,6a,7,7a-decahydrocyclopropa[a]azulen-1-one
CID 91232571
(2S)-2-[(1S,2R)-2-hydroxycyclohexyl]cyclohexan-1-one
CID 11830360
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951

Frequently Asked Questions

What is the IUPAC name of (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one?
The IUPAC name of (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one (CID 15638504) is (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one.
What is the SMILES notation for (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one?
The canonical SMILES for (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one is O=C1CCCC[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one?
The InChIKey is ZTDAOAGMOAXOIH-FYLLDIAZSA-N. The full InChI is InChI=1S/C12H18O/c13-11-4-2-1-3-10-8-5-6-9(7-8)12(10)11/h8-10,12H,1-7H2/t8-,9+,10+,12-/m1/s1.
What are the key properties of (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one?
(1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one has a molecular weight of 178.27 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8S,9R)-tricyclo[7.2.1.02,8]dodecan-3-one is sourced from PubChem (CID 15638504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).