(7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one

C12H18O2 — CID 156550343

IUPAC(7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one
SMILESC=C1C(=O)[C@](C)(O)C2(CC2)C1(C)CC
InChIInChI=1S/C12H18O2/c1-5-10(3)8(2)9(13)11(4,14)12(10)6-7-12/h14H,2,5-7H2,1,3-4H3/t10?,11-/m0/s1
InChIKeyQASPUZJSOMYIHI-DTIOYNMSSA-N
MW194.27 g/mol
LogP2.07
Rot. Bonds1

About (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one

(7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one (PubChem CID 156550343) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one.

Molecular Properties

Compound Name(7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one
PubChem CID156550343
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one
SMILESC=C1C(=O)[C@](C)(O)C2(CC2)C1(C)CC
InChIInChI=1S/C12H18O2/c1-5-10(3)8(2)9(13)11(4,14)12(10)6-7-12/h14H,2,5-7H2,1,3-4H3/t10?,11-/m0/s1
InChIKeyQASPUZJSOMYIHI-DTIOYNMSSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one?
The IUPAC name of (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one (CID 156550343) is (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one.
What is the SMILES notation for (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one?
The canonical SMILES for (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one is C=C1C(=O)[C@](C)(O)C2(CC2)C1(C)CC.
What is the InChIKey of (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one?
The InChIKey is QASPUZJSOMYIHI-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-10(3)8(2)9(13)11(4,14)12(10)6-7-12/h14H,2,5-7H2,1,3-4H3/t10?,11-/m0/s1.
What are the key properties of (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one?
(7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one has a molecular weight of 194.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-ethyl-7-hydroxy-4,7-dimethyl-5-methylidenespiro[2.4]heptan-6-one is sourced from PubChem (CID 156550343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).