(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one

C9H12O — CID 139323023

IUPAC(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one
SMILESO=C1[C@H]2C[C@H]3CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C9H12O/c10-9-6-2-1-5-3-7(6)8(9)4-5/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1
InChIKeyVCSDISVHNZLTBT-YWIQKCBGSA-N
MW136.19 g/mol
LogP1.62
Rot. Bonds

About (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one

(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one (PubChem CID 139323023) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one.

Molecular Properties

Compound Name(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one
PubChem CID139323023
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one
SMILESO=C1[C@H]2C[C@H]3CC[C@@H]1[C@@H]2C3
InChIInChI=1S/C9H12O/c10-9-6-2-1-5-3-7(6)8(9)4-5/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1
InChIKeyVCSDISVHNZLTBT-YWIQKCBGSA-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 (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one?
The IUPAC name of (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one (CID 139323023) is (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one.
What is the SMILES notation for (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one?
The canonical SMILES for (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one is O=C1[C@H]2C[C@H]3CC[C@@H]1[C@@H]2C3.
What is the InChIKey of (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one?
The InChIKey is VCSDISVHNZLTBT-YWIQKCBGSA-N. The full InChI is InChI=1S/C9H12O/c10-9-6-2-1-5-3-7(6)8(9)4-5/h5-8H,1-4H2/t5-,6+,7-,8-/m0/s1.
What are the key properties of (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one?
(1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-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 (1S,3R,6S,8S)-tricyclo[4.2.1.03,8]nonan-2-one is sourced from PubChem (CID 139323023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).