(2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

C13H12O2 — CID 10932469

IUPAC(2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESC/C=C1/[C@@H]2[C@H]3C(=O)C4C5C(=O)[C@@H]3[C@H]1[C@@H]5[C@@H]42
InChIInChI=1S/C13H12O2/c1-2-3-4-6-7-5(3)9-8(4)12(14)10(6)11(7)13(9)15/h2,4-11H,1H3/b3-2-/t4-,5+,6-,7+,8+,9+,10?,11?/m0/s1
InChIKeySAOAUGVDBZQVHF-YSJBUHCYSA-N
MW200.24 g/mol
LogP1.07
Rot. Bonds

About (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione

(2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (PubChem CID 10932469) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.

Molecular Properties

Compound Name(2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
PubChem CID10932469
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name(2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
SMILESC/C=C1/[C@@H]2[C@H]3C(=O)C4C5C(=O)[C@@H]3[C@H]1[C@@H]5[C@@H]42
InChIInChI=1S/C13H12O2/c1-2-3-4-6-7-5(3)9-8(4)12(14)10(6)11(7)13(9)15/h2,4-11H,1H3/b3-2-/t4-,5+,6-,7+,8+,9+,10?,11?/m0/s1
InChIKeySAOAUGVDBZQVHF-YSJBUHCYSA-N
XLogP1.07
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The IUPAC name of (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione (CID 10932469) is (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione.
What is the SMILES notation for (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The canonical SMILES for (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is C/C=C1/[C@@H]2[C@H]3C(=O)C4C5C(=O)[C@@H]3[C@H]1[C@@H]5[C@@H]42.
What is the InChIKey of (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
The InChIKey is SAOAUGVDBZQVHF-YSJBUHCYSA-N. The full InChI is InChI=1S/C13H12O2/c1-2-3-4-6-7-5(3)9-8(4)12(14)10(6)11(7)13(9)15/h2,4-11H,1H3/b3-2-/t4-,5+,6-,7+,8+,9+,10?,11?/m0/s1.
What are the key properties of (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione?
(2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione has a molecular weight of 200.24 g/mol, XLogP of 1.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6R,9R,10R)-4-ethylidenepentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione is sourced from PubChem (CID 10932469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).