(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one

C7H8O — CID 6994514

IUPAC(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one
SMILESO=C1C2C[C@@H]3C1[C@H]3C2
InChIInChI=1S/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2/t3?,4-,5-,6?/m0/s1
InChIKeyITDQUAQMICQLER-CHJPALPBSA-N
MW108.14 g/mol
LogP0.84
Rot. Bonds

About (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one

(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one (PubChem CID 6994514) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one.

Molecular Properties

Compound Name(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one
PubChem CID6994514
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one
SMILESO=C1C2C[C@@H]3C1[C@H]3C2
InChIInChI=1S/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2/t3?,4-,5-,6?/m0/s1
InChIKeyITDQUAQMICQLER-CHJPALPBSA-N
XLogP0.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-3,10-dione
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(3R,7S)-tetracyclo[3.3.1.02,8.03,7]nonan-9-one
CID 100970015
(1S,2S,3R,5R,6R,7R,9R,10R)-pentacyclo[5.4.0.02,6.03,10.05,9]undecan-8-one
CID 124710584
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1S,3S,5S,7S)-4-bromoadamantane-2,6-dione
CID 11139326
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
3,7-dimethylbicyclo[3.3.1]nonan-9-one
CID 101110552
(1S,5S)-adamantane-2,4-dione
CID 98117428
4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 142165560
(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
pentacyclo[5.5.0.02,6.03,10.05,9]dodecane-8,12-dione
CID 14639363
(1S,2S,3R,5S,6R,7R,8S,9R,10R)-7-bromopentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-one
CID 99845185

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one?
The IUPAC name of (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one (CID 6994514) is (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one.
What is the SMILES notation for (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one?
The canonical SMILES for (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one is O=C1C2C[C@@H]3C1[C@H]3C2.
What is the InChIKey of (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one?
The InChIKey is ITDQUAQMICQLER-CHJPALPBSA-N. The full InChI is InChI=1S/C7H8O/c8-7-3-1-4-5(2-3)6(4)7/h3-6H,1-2H2/t3?,4-,5-,6?/m0/s1.
What are the key properties of (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one?
(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one has a molecular weight of 108.14 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one is sourced from PubChem (CID 6994514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).