(1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione

C15H20O3 — CID 138981711

IUPAC(1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione
SMILESC=CC[C@]1(O)C(=O)C[C@H]2C[C@@H]3CCCC[C@]31C2=O
InChIInChI=1S/C15H20O3/c1-2-6-15(18)12(16)9-10-8-11-5-3-4-7-14(11,15)13(10)17/h2,10-11,18H,1,3-9H2/t10-,11+,14-,15+/m1/s1
InChIKeyOQEXJCWLWKARNK-BVIHXZOGSA-N
MW248.32 g/mol
LogP2.03
Rot. Bonds2

About (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione

(1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione (PubChem CID 138981711) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione.

Molecular Properties

Compound Name(1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione
PubChem CID138981711
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione
SMILESC=CC[C@]1(O)C(=O)C[C@H]2C[C@@H]3CCCC[C@]31C2=O
InChIInChI=1S/C15H20O3/c1-2-6-15(18)12(16)9-10-8-11-5-3-4-7-14(11,15)13(10)17/h2,10-11,18H,1,3-9H2/t10-,11+,14-,15+/m1/s1
InChIKeyOQEXJCWLWKARNK-BVIHXZOGSA-N
XLogP2.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione?
The IUPAC name of (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione (CID 138981711) is (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione.
What is the SMILES notation for (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione?
The canonical SMILES for (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione is C=CC[C@]1(O)C(=O)C[C@H]2C[C@@H]3CCCC[C@]31C2=O.
What is the InChIKey of (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione?
The InChIKey is OQEXJCWLWKARNK-BVIHXZOGSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-6-15(18)12(16)9-10-8-11-5-3-4-7-14(11,15)13(10)17/h2,10-11,18H,1,3-9H2/t10-,11+,14-,15+/m1/s1.
What are the key properties of (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione?
(1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione has a molecular weight of 248.32 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R,11R)-11-hydroxy-11-prop-2-enyltricyclo[6.3.1.01,6]dodecane-10,12-dione is sourced from PubChem (CID 138981711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).