(5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one

C9H12O — CID 130271472

IUPAC(5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one
SMILESCC12CC(=O)[C@H]3C[C@@H]1C32C
InChIInChI=1S/C9H12O/c1-8-4-6(10)5-3-7(8)9(5,8)2/h5,7H,3-4H2,1-2H3/t5-,7+,8?,9?/m1/s1
InChIKeyCGHITPFSXGIZQU-QZITUFPASA-N
MW136.19 g/mol
LogP1.62
Rot. Bonds

About (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one

(5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one (PubChem CID 130271472) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one.

Molecular Properties

Compound Name(5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one
PubChem CID130271472
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one
SMILESCC12CC(=O)[C@H]3C[C@@H]1C32C
InChIInChI=1S/C9H12O/c1-8-4-6(10)5-3-7(8)9(5,8)2/h5,7H,3-4H2,1-2H3/t5-,7+,8?,9?/m1/s1
InChIKeyCGHITPFSXGIZQU-QZITUFPASA-N
XLogP1.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one?
The IUPAC name of (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one (CID 130271472) is (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one.
What is the SMILES notation for (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one?
The canonical SMILES for (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one is CC12CC(=O)[C@H]3C[C@@H]1C32C.
What is the InChIKey of (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one?
The InChIKey is CGHITPFSXGIZQU-QZITUFPASA-N. The full InChI is InChI=1S/C9H12O/c1-8-4-6(10)5-3-7(8)9(5,8)2/h5,7H,3-4H2,1-2H3/t5-,7+,8?,9?/m1/s1.
What are the key properties of (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one?
(5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one has a molecular weight of 136.19 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-1,2-dimethyltricyclo[3.2.0.02,7]heptan-4-one is sourced from PubChem (CID 130271472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).