(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

C11H10O2 — CID 124710529

IUPAC(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]1[C@@H]3[C@H]42
InChIInChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2/t2-,3+,4-,5-,6+,7-,8-,9-/m0/s1
InChIKeyWTUFOKOJVXNYTJ-JLOFKGRESA-N
MW174.20 g/mol
LogP0.51
Rot. Bonds

About (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (PubChem CID 124710529) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.

Molecular Properties

Compound Name(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
PubChem CID124710529
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESO=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]1[C@@H]3[C@H]42
InChIInChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2/t2-,3+,4-,5-,6+,7-,8-,9-/m0/s1
InChIKeyWTUFOKOJVXNYTJ-JLOFKGRESA-N
XLogP0.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The IUPAC name of (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (CID 124710529) is (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.
What is the SMILES notation for (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The canonical SMILES for (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is O=C1[C@@H]2[C@H]3C[C@H]4[C@@H]2C(=O)[C@@H]2[C@@H]1[C@@H]3[C@H]42.
What is the InChIKey of (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The InChIKey is WTUFOKOJVXNYTJ-JLOFKGRESA-N. The full InChI is InChI=1S/C11H10O2/c12-10-6-2-1-3-5-4(2)8(10)9(5)11(13)7(3)6/h2-9H,1H2/t2-,3+,4-,5-,6+,7-,8-,9-/m0/s1.
What are the key properties of (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione has a molecular weight of 174.20 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is sourced from PubChem (CID 124710529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).