(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one

C10H14O — CID 24939735

IUPAC(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
SMILESCC1(C)[C@H]2[C@H]3C[C@]1(C)C(=O)[C@@H]32
InChIInChI=1S/C10H14O/c1-9(2)7-5-4-10(9,3)8(11)6(5)7/h5-7H,4H2,1-3H3/t5-,6-,7-,10+/m0/s1
InChIKeyOSGFZBRRGSITSR-ZFVDQJKFSA-N
MW150.22 g/mol
LogP1.87
Rot. Bonds

About (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one

(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one (PubChem CID 24939735) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one.

Molecular Properties

Compound Name(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
PubChem CID24939735
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one
SMILESCC1(C)[C@H]2[C@H]3C[C@]1(C)C(=O)[C@@H]32
InChIInChI=1S/C10H14O/c1-9(2)7-5-4-10(9,3)8(11)6(5)7/h5-7H,4H2,1-3H3/t5-,6-,7-,10+/m0/s1
InChIKeyOSGFZBRRGSITSR-ZFVDQJKFSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
The IUPAC name of (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one (CID 24939735) is (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one.
What is the SMILES notation for (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
The canonical SMILES for (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one is CC1(C)[C@H]2[C@H]3C[C@]1(C)C(=O)[C@@H]32.
What is the InChIKey of (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
The InChIKey is OSGFZBRRGSITSR-ZFVDQJKFSA-N. The full InChI is InChI=1S/C10H14O/c1-9(2)7-5-4-10(9,3)8(11)6(5)7/h5-7H,4H2,1-3H3/t5-,6-,7-,10+/m0/s1.
What are the key properties of (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one?
(1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one has a molecular weight of 150.22 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S)-4,5,5-trimethyltricyclo[2.2.1.02,6]heptan-3-one is sourced from PubChem (CID 24939735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).