(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one

C12H18O — CID 11869761

IUPAC(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2CC1=O
InChIInChI=1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeyVWFXPROOUAWFEE-UVOCVTCTSA-N
MW178.28 g/mol
LogP2.65
Rot. Bonds

About (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one

(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one (PubChem CID 11869761) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one.

Molecular Properties

Compound Name(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one
PubChem CID11869761
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one
SMILESC[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2CC1=O
InChIInChI=1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1
InChIKeyVWFXPROOUAWFEE-UVOCVTCTSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one?
The IUPAC name of (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one (CID 11869761) is (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one.
What is the SMILES notation for (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one?
The canonical SMILES for (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one is C[C@@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2CC1=O.
What is the InChIKey of (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one?
The InChIKey is VWFXPROOUAWFEE-UVOCVTCTSA-N. The full InChI is InChI=1S/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1.
What are the key properties of (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one?
(1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one has a molecular weight of 178.28 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7S,8R)-5-methyltricyclo[6.2.1.02,7]undecan-4-one is sourced from PubChem (CID 11869761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).