(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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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).