(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one

C12H18O — CID 132503865

IUPAC(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
SMILESO=C1[C@H]2CCCC[C@@H]2CC[C@@H]2C[C@H]12
InChIInChI=1S/C12H18O/c13-12-10-4-2-1-3-8(10)5-6-9-7-11(9)12/h8-11H,1-7H2/t8-,9-,10+,11+/m1/s1
InChIKeyCTBWZLNLCXPNGP-ZNSHCXBVSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds

About (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one

(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one (PubChem CID 132503865) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one.

Molecular Properties

Compound Name(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
PubChem CID132503865
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one
SMILESO=C1[C@H]2CCCC[C@@H]2CC[C@@H]2C[C@H]12
InChIInChI=1S/C12H18O/c13-12-10-4-2-1-3-8(10)5-6-9-7-11(9)12/h8-11H,1-7H2/t8-,9-,10+,11+/m1/s1
InChIKeyCTBWZLNLCXPNGP-ZNSHCXBVSA-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

Analyze (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one with MolForge

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Related Compounds

trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(3aR,9aS)-3,3a,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-4-one;ethane
CID 142000455
(8R)-3-(methylamino)bicyclo[6.1.0]nonan-2-one
CID 142060892
2-cycloheptyl-7-methylcycloheptan-1-one
CID 154083547
2,3-diethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 143415964
(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951
tricyclo[5.3.1.12,6]dodecane-11,12-dione
CID 605937
1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrocyclopenta[b]naphthalen-3-one
CID 58165389
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
1a,1b,2,3,4,5,6,6a,7,7a-decahydrocyclopropa[a]azulen-1-one
CID 91232571
2,3,3a,4a,5,6,7,8,8a,8b-decahydro-1H-cyclopenta[a]inden-4-one
CID 154595410

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one?
The IUPAC name of (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one (CID 132503865) is (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one.
What is the SMILES notation for (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one?
The canonical SMILES for (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one is O=C1[C@H]2CCCC[C@@H]2CC[C@@H]2C[C@H]12.
What is the InChIKey of (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one?
The InChIKey is CTBWZLNLCXPNGP-ZNSHCXBVSA-N. The full InChI is InChI=1S/C12H18O/c13-12-10-4-2-1-3-8(10)5-6-9-7-11(9)12/h8-11H,1-7H2/t8-,9-,10+,11+/m1/s1.
What are the key properties of (1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one?
(1S,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-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,3S,5R,8R)-tricyclo[6.4.0.03,5]dodecan-2-one is sourced from PubChem (CID 132503865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).